(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-1-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen

C73H70Cl3F17N26O6 — CID 159188755

IUPAC(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-1-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
SMILESCC[C@@]1(O)C[C@H](C(=O)NCC(F)(F)F)N(c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.C[C@@]1(O)C[C@H](C(=O)NCC(F)(F)F)N(c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.O=C(NCC(F)(F)F)[C@@H]1C[C@H](F)CN1c1ncnc(-c2c[nH]c3ncc(F)cc23)n1.O=C(NCC(F)(F)F)[C@H]1C[C@H](F)CN1c1ncnc(-c2c[nH]c3ncc(Cl)cc23)n1.[H][H].[H][H].[H][H]
InChIInChI=1S/C20H19ClF4N6O2.C19H17ClF4N6O2.C17H14ClF4N7O.C17H14F5N7O.3H2/c1-2-19(33)4-14(18(32)29-8-20(23,24)25)31(9-19)17-13(22)7-28-16(30-17)12-6-27-15-11(12)3-10(21)5-26-15;1-18(32)3-13(17(31)28-7-19(22,23)24)30(8-18)16-12(21)6-27-15(29-16)11-5-26-14-10(11)2-9(20)4-25-14;2*18-8-1-10-11(4-24-13(10)23-3-8)14-26-7-27-16(28-14)29-5-9(19)2-12(29)15(30)25-6-17(20,21)22;;;/h3,5-7,14,33H,2,4,8-9H2,1H3,(H,26,27)(H,29,32);2,4-6,13,32H,3,7-8H2,1H3,(H,25,26)(H,28,31);2*1,3-4,7,9,12H,2,5-6H2,(H,23,24)(H,25,30);3*1H/t14-,19-;13-,18-;9-,12+;9-,12-;;;/m1100.../s1
InChIKeyKNUWHLPAMLEEOI-NEXBOZMBSA-N
MW1836.86 g/mol
LogP11.58
Rot. Bonds17

About (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-1-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen

(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-1-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen (PubChem CID 159188755) has the molecular formula C73H70Cl3F17N26O6 and a molecular weight of 1836.86 g/mol. Its IUPAC name is (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-1-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-1-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
PubChem CID159188755
Molecular FormulaC73H70Cl3F17N26O6
Molecular Weight1836.86 g/mol
Exact Mass1834.48
IUPAC Name(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-1-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
SMILESCC[C@@]1(O)C[C@H](C(=O)NCC(F)(F)F)N(c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.C[C@@]1(O)C[C@H](C(=O)NCC(F)(F)F)N(c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.O=C(NCC(F)(F)F)[C@@H]1C[C@H](F)CN1c1ncnc(-c2c[nH]c3ncc(F)cc23)n1.O=C(NCC(F)(F)F)[C@H]1C[C@H](F)CN1c1ncnc(-c2c[nH]c3ncc(Cl)cc23)n1.[H][H].[H][H].[H][H]
InChIInChI=1S/C20H19ClF4N6O2.C19H17ClF4N6O2.C17H14ClF4N7O.C17H14F5N7O.3H2/c1-2-19(33)4-14(18(32)29-8-20(23,24)25)31(9-19)17-13(22)7-28-16(30-17)12-6-27-15-11(12)3-10(21)5-26-15;1-18(32)3-13(17(31)28-7-19(22,23)24)30(8-18)16-12(21)6-27-15(29-16)11-5-26-14-10(11)2-9(20)4-25-14;2*18-8-1-10-11(4-24-13(10)23-3-8)14-26-7-27-16(28-14)29-5-9(19)2-12(29)15(30)25-6-17(20,21)22;;;/h3,5-7,14,33H,2,4,8-9H2,1H3,(H,26,27)(H,29,32);2,4-6,13,32H,3,7-8H2,1H3,(H,25,26)(H,28,31);2*1,3-4,7,9,12H,2,5-6H2,(H,23,24)(H,25,30);3*1H/t14-,19-;13-,18-;9-,12+;9-,12-;;;/m1100.../s1
InChIKeyKNUWHLPAMLEEOI-NEXBOZMBSA-N
XLogP11.58
TPSA413.44 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001836.86
LogP ≤ 511.58
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Analyze (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-1-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen with MolForge

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Related Compounds

(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 59422212
(2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 59422178
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethoxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
CID 160525702
(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide;(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)pyrrolidine-2-carboxamide;(2R)-4,4-difluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-fluoro-1-[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 159507316
(2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 59422116
(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 59422327
(2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-fluoro-N-(2-fluoroethyl)pyrrolidine-2-carboxamide
CID 59422371
(2R)-4,4-difluoro-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-fluoro-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;methane
CID 162235565
cis-(1S,4S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
CID 59613989
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 59422360
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
CID 162139590
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-ethyl-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N,2-dimethylpropanamide;molecular hydrogen
CID 157205710

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-1-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen?
The IUPAC name of (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-1-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen (CID 159188755) is (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-1-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen.
What is the SMILES notation for (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-1-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen?
The canonical SMILES for (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-1-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen is CC[C@@]1(O)C[C@H](C(=O)NCC(F)(F)F)N(c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.C[C@@]1(O)C[C@H](C(=O)NCC(F)(F)F)N(c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.O=C(NCC(F)(F)F)[C@@H]1C[C@H](F)CN1c1ncnc(-c2c[nH]c3ncc(F)cc23)n1.O=C(NCC(F)(F)F)[C@H]1C[C@H](F)CN1c1ncnc(-c2c[nH]c3ncc(Cl)cc23)n1.[H][H].[H][H].[H][H].
What is the InChIKey of (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-1-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen?
The InChIKey is KNUWHLPAMLEEOI-NEXBOZMBSA-N. The full InChI is InChI=1S/C20H19ClF4N6O2.C19H17ClF4N6O2.C17H14ClF4N7O.C17H14F5N7O.3H2/c1-2-19(33)4-14(18(32)29-8-20(23,24)25)31(9-19)17-13(22)7-28-16(30-17)12-6-27-15-11(12)3-10(21)5-26-15;1-18(32)3-13(17(31)28-7-19(22,23)24)30(8-18)16-12(21)6-27-15(29-16)11-5-26-14-10(11)2-9(20)4-25-14;2*18-8-1-10-11(4-24-13(10)23-3-8)14-26-7-27-16(28-14)29-5-9(19)2-12(29)15(30)25-6-17(20,21)22;;;/h3,5-7,14,33H,2,4,8-9H2,1H3,(H,26,27)(H,29,32);2,4-6,13,32H,3,7-8H2,1H3,(H,25,26)(H,28,31);2*1,3-4,7,9,12H,2,5-6H2,(H,23,24)(H,25,30);3*1H/t14-,19-;13-,18-;9-,12+;9-,12-;;;/m1100.../s1.
What are the key properties of (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-1-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen?
(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-1-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen has a molecular weight of 1836.86 g/mol, XLogP of 11.58, 17 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-ethyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-1-[4-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-4-fluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2S,4S)-4-fluoro-1-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 159188755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).