(2R)-2,3-dimethyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2R,4S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-hydroxy-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen

C55H60F10N18O5 — CID 162200692

IUPAC(2R)-2,3-dimethyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2R,4S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-hydroxy-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
SMILESCC(C)[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F.O=C(NCC(F)(F)F)[C@H]1C[C@H](O)CN1c1ccnc(-c2c[nH]c3ncccc23)n1.O=C(NCC(F)(F)F)[C@H]1C[C@H](O)CN1c1nc(-c2c[nH]c3ncccc23)ncc1F.[H][H].[H][H].[H][H]
InChIInChI=1S/C19H21F3N6O.C18H16F4N6O2.C18H17F3N6O2.3H2/c1-11(2)18(3,17(29)26-10-19(20,21)22)28-14-6-8-24-16(27-14)13-9-25-15-12(13)5-4-7-23-15;19-12-6-25-15(11-5-24-14-10(11)2-1-3-23-14)27-16(12)28-7-9(29)4-13(28)17(30)26-8-18(20,21)22;19-18(20,21)9-25-17(29)13-6-10(28)8-27(13)14-3-5-23-16(26-14)12-7-24-15-11(12)2-1-4-22-15;;;/h4-9,11H,10H2,1-3H3,(H,23,25)(H,26,29)(H,24,27,28);1-3,5-6,9,13,29H,4,7-8H2,(H,23,24)(H,26,30);1-5,7,10,13,28H,6,8-9H2,(H,22,24)(H,25,29);3*1H/t18-;9-,13+;10-,13+;;;/m100.../s1
InChIKeyZRNQMQASXNWHPJ-YWIRCFKASA-N
MW1243.19 g/mol
LogP7.68
Rot. Bonds14

About (2R)-2,3-dimethyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2R,4S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-hydroxy-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen

(2R)-2,3-dimethyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2R,4S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-hydroxy-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen (PubChem CID 162200692) has the molecular formula C55H60F10N18O5 and a molecular weight of 1243.19 g/mol. Its IUPAC name is (2R)-2,3-dimethyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2R,4S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-hydroxy-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name(2R)-2,3-dimethyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2R,4S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-hydroxy-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
PubChem CID162200692
Molecular FormulaC55H60F10N18O5
Molecular Weight1243.19 g/mol
Exact Mass1242.48
IUPAC Name(2R)-2,3-dimethyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2R,4S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-hydroxy-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
SMILESCC(C)[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F.O=C(NCC(F)(F)F)[C@H]1C[C@H](O)CN1c1ccnc(-c2c[nH]c3ncccc23)n1.O=C(NCC(F)(F)F)[C@H]1C[C@H](O)CN1c1nc(-c2c[nH]c3ncccc23)ncc1F.[H][H].[H][H].[H][H]
InChIInChI=1S/C19H21F3N6O.C18H16F4N6O2.C18H17F3N6O2.3H2/c1-11(2)18(3,17(29)26-10-19(20,21)22)28-14-6-8-24-16(27-14)13-9-25-15-12(13)5-4-7-23-15;19-12-6-25-15(11-5-24-14-10(11)2-1-3-23-14)27-16(12)28-7-9(29)4-13(28)17(30)26-8-18(20,21)22;19-18(20,21)9-25-17(29)13-6-10(28)8-27(13)14-3-5-23-16(26-14)12-7-24-15-11(12)2-1-4-22-15;;;/h4-9,11H,10H2,1-3H3,(H,23,25)(H,26,29)(H,24,27,28);1-3,5-6,9,13,29H,4,7-8H2,(H,23,24)(H,26,30);1-5,7,10,13,28H,6,8-9H2,(H,22,24)(H,25,29);3*1H/t18-;9-,13+;10-,13+;;;/m100.../s1
InChIKeyZRNQMQASXNWHPJ-YWIRCFKASA-N
XLogP7.68
TPSA309.65 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001243.19
LogP ≤ 57.68
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Analyze (2R)-2,3-dimethyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2R,4S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-hydroxy-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen with MolForge

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Related Compounds

(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
(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)-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
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide
CID 158221112
1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
CID 161209974
(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide nitrate
CID 77107563
(2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-(trideuteriomethyl)-N-(2,2,2-trifluoroethyl)butanamide
CID 171382214
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-2,3-dimethyl-N-(2,2,2-trifluoroethyl)butanamide
CID 24886127
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 59422315
(3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbutanoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(3-methylbut-2-enoyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen
CID 161268908
2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 59422113
(2S)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 58964352

Frequently Asked Questions

What is the IUPAC name of (2R)-2,3-dimethyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2R,4S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-hydroxy-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen?
The IUPAC name of (2R)-2,3-dimethyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2R,4S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-hydroxy-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen (CID 162200692) is (2R)-2,3-dimethyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2R,4S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-hydroxy-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen.
What is the SMILES notation for (2R)-2,3-dimethyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2R,4S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-hydroxy-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen?
The canonical SMILES for (2R)-2,3-dimethyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2R,4S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-hydroxy-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen is CC(C)[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F.O=C(NCC(F)(F)F)[C@H]1C[C@H](O)CN1c1ccnc(-c2c[nH]c3ncccc23)n1.O=C(NCC(F)(F)F)[C@H]1C[C@H](O)CN1c1nc(-c2c[nH]c3ncccc23)ncc1F.[H][H].[H][H].[H][H].
What is the InChIKey of (2R)-2,3-dimethyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2R,4S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-hydroxy-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen?
The InChIKey is ZRNQMQASXNWHPJ-YWIRCFKASA-N. The full InChI is InChI=1S/C19H21F3N6O.C18H16F4N6O2.C18H17F3N6O2.3H2/c1-11(2)18(3,17(29)26-10-19(20,21)22)28-14-6-8-24-16(27-14)13-9-25-15-12(13)5-4-7-23-15;19-12-6-25-15(11-5-24-14-10(11)2-1-3-23-14)27-16(12)28-7-9(29)4-13(28)17(30)26-8-18(20,21)22;19-18(20,21)9-25-17(29)13-6-10(28)8-27(13)14-3-5-23-16(26-14)12-7-24-15-11(12)2-1-4-22-15;;;/h4-9,11H,10H2,1-3H3,(H,23,25)(H,26,29)(H,24,27,28);1-3,5-6,9,13,29H,4,7-8H2,(H,23,24)(H,26,30);1-5,7,10,13,28H,6,8-9H2,(H,22,24)(H,25,29);3*1H/t18-;9-,13+;10-,13+;;;/m100.../s1.
What are the key properties of (2R)-2,3-dimethyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2R,4S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-hydroxy-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen?
(2R)-2,3-dimethyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2R,4S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-hydroxy-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen has a molecular weight of 1243.19 g/mol, XLogP of 7.68, 14 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,3-dimethyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;(2R,4S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R,4S)-4-hydroxy-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 162200692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).