1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;molecular hydrogen

C76H86Cl4F9N23O4 — CID 158668678

About 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;molecular hydrogen

1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;molecular hydrogen (PubChem CID 158668678) has the molecular formula C76H86Cl4F9N23O4 and a molecular weight of 1698.47 g/mol. Its IUPAC name is 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;molecular hydrogen
• PubChem CID: 158668678
• Molecular Formula: C76H86Cl4F9N23O4
• Molecular Weight: 1698.47 g/mol
• Exact Mass: 1695.58
• IUPAC Name: 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;molecular hydrogen
• SMILES: CCNC(=O)[C@H]1CCCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.CCNC(=O)[C@H]1CCCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.O=C(NCC(F)(F)F)C1(Cc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CCCCC1.O=C(NCC(F)(F)F)C1(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CCCC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C21H20ClF4N5O.C19H17ClF4N6O.C18H18ClFN6O.C18H19ClN6O.6H2/c22-12-6-13-14(9-28-17(13)27-8-12)18-29-10-15(23)16(31-18)7-20(4-2-1-3-5-20)19(32)30-11-21(24,25)26;20-10-5-11-12(7-26-14(11)25-6-10)15-27-8-13(21)16(29-15)30-18(3-1-2-4-18)17(31)28-9-19(22,23)24;1-2-21-18(27)14-4-3-5-26(14)17-13(20)9-24-16(25-17)12-8-23-15-11(12)6-10(19)7-22-15;1-2-20-18(26)14-4-3-7-25(14)15-5-6-21-17(24-15)13-10-23-16-12(13)8-11(19)9-22-16;;;;;;/h6,8-10H,1-5,7,11H2,(H,27,28)(H,30,32);5-8H,1-4,9H2,(H,25,26)(H,28,31)(H,27,29,30);6-9,14H,2-5H2,1H3,(H,21,27)(H,22,23);5-6,8-10,14H,2-4,7H2,1H3,(H,20,26)(H,22,23);6*1H/t;;2*14-;;;;;;/m..11....../s1
• InChIKey: IDRHKVRAYVSMCA-TZCUSVHRSA-N
• XLogP: 16.37
• TPSA: 352.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1698.47
LogP ≤ 5	16.37
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;molecular hydrogen?

The IUPAC name of 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;molecular hydrogen (CID 158668678) is 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;molecular hydrogen.

What is the SMILES notation for 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;molecular hydrogen?

The canonical SMILES for 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;molecular hydrogen is CCNC(=O)[C@H]1CCCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.CCNC(=O)[C@H]1CCCN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.O=C(NCC(F)(F)F)C1(Cc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CCCCC1.O=C(NCC(F)(F)F)C1(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CCCC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;molecular hydrogen?

The InChIKey is IDRHKVRAYVSMCA-TZCUSVHRSA-N. The full InChI is InChI=1S/C21H20ClF4N5O.C19H17ClF4N6O.C18H18ClFN6O.C18H19ClN6O.6H2/c22-12-6-13-14(9-28-17(13)27-8-12)18-29-10-15(23)16(31-18)7-20(4-2-1-3-5-20)19(32)30-11-21(24,25)26;20-10-5-11-12(7-26-14(11)25-6-10)15-27-8-13(21)16(29-15)30-18(3-1-2-4-18)17(31)28-9-19(22,23)24;1-2-21-18(27)14-4-3-5-26(14)17-13(20)9-24-16(25-17)12-8-23-15-11(12)6-10(19)7-22-15;1-2-20-18(26)14-4-3-7-25(14)15-5-6-21-17(24-15)13-10-23-16-12(13)8-11(19)9-22-16;;;;;;/h6,8-10H,1-5,7,11H2,(H,27,28)(H,30,32);5-8H,1-4,9H2,(H,25,26)(H,28,31)(H,27,29,30);6-9,14H,2-5H2,1H3,(H,21,27)(H,22,23);5-6,8-10,14H,2-4,7H2,1H3,(H,20,26)(H,22,23);6*1H/t;;2*14-;;;;;;/m..11....../s1.

What are the key properties of 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;molecular hydrogen?

1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;molecular hydrogen has a molecular weight of 1698.47 g/mol, XLogP of 16.37, 18 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 158668678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).