(3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;(2R)-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C81H77Cl3F8N24O4S2 — CID 161201024

IUPAC(3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;(2R)-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCC(C)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12)C(=O)NCCF.CCNC(=O)C(C)(C)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12.O=C(NCC(F)(F)F)[C@H]1CC2(CN1c1ccnc(-c3c[nH]c4ncc(Cl)cc34)n1)SCCCS2.O=C(NCC(F)(F)F)[C@H]1CCCN1c1ccnc(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C21H20ClF3N6OS2.C21H20ClFN6O.C21H21ClN6O.C18H16F4N6O/c22-12-6-13-14(9-28-17(13)27-8-12)18-26-3-2-16(30-18)31-11-20(33-4-1-5-34-20)7-15(31)19(32)29-10-21(23,24)25;1-21(2,20(30)24-8-7-23)29-19-13-5-3-4-6-16(13)27-18(28-19)15-11-26-17-14(15)9-12(22)10-25-17;1-4-23-20(29)21(2,3)28-19-13-7-5-6-8-16(13)26-18(27-19)15-11-25-17-14(15)9-12(22)10-24-17;19-10-6-11-12(8-25-15(11)24-7-10)16-23-4-3-14(27-16)28-5-1-2-13(28)17(29)26-9-18(20,21)22/h2-3,6,8-9,15H,1,4-5,7,10-11H2,(H,27,28)(H,29,32);3-6,9-11H,7-8H2,1-2H3,(H,24,30)(H,25,26)(H,27,28,29);5-11H,4H2,1-3H3,(H,23,29)(H,24,25)(H,26,27,28);3-4,6-8,13H,1-2,5,9H2,(H,24,25)(H,26,29)/t15-;;;13-/m1..1/s1
InChIKeyUUZARFWNZZKNNR-GBLCEYIQSA-N
MW1773.15 g/mol
LogP15.56
Rot. Bonds19

About (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;(2R)-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

(3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;(2R)-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 161201024) has the molecular formula C81H77Cl3F8N24O4S2 and a molecular weight of 1773.15 g/mol. Its IUPAC name is (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;(2R)-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;(2R)-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID161201024
Molecular FormulaC81H77Cl3F8N24O4S2
Molecular Weight1773.15 g/mol
Exact Mass1770.49
IUPAC Name(3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;(2R)-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCC(C)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12)C(=O)NCCF.CCNC(=O)C(C)(C)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12.O=C(NCC(F)(F)F)[C@H]1CC2(CN1c1ccnc(-c3c[nH]c4ncc(Cl)cc34)n1)SCCCS2.O=C(NCC(F)(F)F)[C@H]1CCCN1c1ccnc(-c2c[nH]c3ncc(F)cc23)n1
InChIInChI=1S/C21H20ClF3N6OS2.C21H20ClFN6O.C21H21ClN6O.C18H16F4N6O/c22-12-6-13-14(9-28-17(13)27-8-12)18-26-3-2-16(30-18)31-11-20(33-4-1-5-34-20)7-15(31)19(32)29-10-21(23,24)25;1-21(2,20(30)24-8-7-23)29-19-13-5-3-4-6-16(13)27-18(28-19)15-11-26-17-14(15)9-12(22)10-25-17;1-4-23-20(29)21(2,3)28-19-13-7-5-6-8-16(13)26-18(27-19)15-11-25-17-14(15)9-12(22)10-24-17;19-10-6-11-12(8-25-15(11)24-7-10)16-23-4-3-14(27-16)28-5-1-2-13(28)17(29)26-9-18(20,21)22/h2-3,6,8-9,15H,1,4-5,7,10-11H2,(H,27,28)(H,29,32);3-6,9-11H,7-8H2,1-2H3,(H,24,30)(H,25,26)(H,27,28,29);5-11H,4H2,1-3H3,(H,23,29)(H,24,25)(H,26,27,28);3-4,6-8,13H,1-2,5,9H2,(H,24,25)(H,26,29)/t15-;;;13-/m1..1/s1
InChIKeyUUZARFWNZZKNNR-GBLCEYIQSA-N
XLogP15.56
TPSA364.78 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001773.15
LogP ≤ 515.56
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Analyze (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;(2R)-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;(2R)-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;(2R)-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 161201024) is (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;(2R)-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;(2R)-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;(2R)-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is CC(C)(Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12)C(=O)NCCF.CCNC(=O)C(C)(C)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)nc2ccccc12.O=C(NCC(F)(F)F)[C@H]1CC2(CN1c1ccnc(-c3c[nH]c4ncc(Cl)cc34)n1)SCCCS2.O=C(NCC(F)(F)F)[C@H]1CCCN1c1ccnc(-c2c[nH]c3ncc(F)cc23)n1.
What is the InChIKey of (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;(2R)-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is UUZARFWNZZKNNR-GBLCEYIQSA-N. The full InChI is InChI=1S/C21H20ClF3N6OS2.C21H20ClFN6O.C21H21ClN6O.C18H16F4N6O/c22-12-6-13-14(9-28-17(13)27-8-12)18-26-3-2-16(30-18)31-11-20(33-4-1-5-34-20)7-15(31)19(32)29-10-21(23,24)25;1-21(2,20(30)24-8-7-23)29-19-13-5-3-4-6-16(13)27-18(28-19)15-11-26-17-14(15)9-12(22)10-25-17;1-4-23-20(29)21(2,3)28-19-13-7-5-6-8-16(13)26-18(27-19)15-11-25-17-14(15)9-12(22)10-24-17;19-10-6-11-12(8-25-15(11)24-7-10)16-23-4-3-14(27-16)28-5-1-2-13(28)17(29)26-9-18(20,21)22/h2-3,6,8-9,15H,1,4-5,7,10-11H2,(H,27,28)(H,29,32);3-6,9-11H,7-8H2,1-2H3,(H,24,30)(H,25,26)(H,27,28,29);5-11H,4H2,1-3H3,(H,23,29)(H,24,25)(H,26,27,28);3-4,6-8,13H,1-2,5,9H2,(H,24,25)(H,26,29)/t15-;;;13-/m1..1/s1.
What are the key properties of (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;(2R)-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;(2R)-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 1773.15 g/mol, XLogP of 15.56, 19 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-ethyl-2-methylpropanamide;2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-N-(2-fluoroethyl)-2-methylpropanamide;(2R)-1-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 161201024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).