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

C76H89Cl4F9N24O4 — CID 159012454

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

1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;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;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;methane;molecular hydrogen (PubChem CID 159012454) has the molecular formula C76H89Cl4F9N24O4 and a molecular weight of 1715.51 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)cyclohexane-1-carboxamide;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;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;methane;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)cyclohexane-1-carboxamide;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;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;methane;molecular hydrogen
• PubChem CID: 159012454
• Molecular Formula: C76H89Cl4F9N24O4
• Molecular Weight: 1715.51 g/mol
• Exact Mass: 1712.61
• IUPAC Name: 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;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;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;methane;molecular hydrogen
• SMILES: C.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(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CCCC1.O=C(NCC(F)(F)F)C1(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CCCCC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C20H19ClF4N6O.C19H17ClF4N6O.C18H18ClFN6O.C18H19ClN6O.CH4.6H2/c21-11-6-12-13(8-27-15(12)26-7-11)16-28-9-14(22)17(30-16)31-19(4-2-1-3-5-19)18(32)29-10-20(23,24)25;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;;;;;;;/h6-9H,1-5,10H2,(H,26,27)(H,29,32)(H,28,30,31);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);1H4;6*1H/t;;2*14-;;;;;;;/m..11......./s1
• InChIKey: JSQXXAXCWKEEBT-WORPNKRBSA-N
• XLogP: 16.63
• TPSA: 364.78 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1715.51
LogP ≤ 5	16.63
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

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)cyclohexane-1-carboxamide;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;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;methane;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)cyclohexane-1-carboxamide;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;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;methane;molecular hydrogen (CID 159012454) is 1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;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;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;methane;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)cyclohexane-1-carboxamide;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;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;methane;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)cyclohexane-1-carboxamide;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;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;methane;molecular hydrogen is C.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(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CCCC1.O=C(NCC(F)(F)F)C1(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)CCCCC1.[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)cyclohexane-1-carboxamide;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;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;methane;molecular hydrogen?

The InChIKey is JSQXXAXCWKEEBT-WORPNKRBSA-N. The full InChI is InChI=1S/C20H19ClF4N6O.C19H17ClF4N6O.C18H18ClFN6O.C18H19ClN6O.CH4.6H2/c21-11-6-12-13(8-27-15(12)26-7-11)16-28-9-14(22)17(30-16)31-19(4-2-1-3-5-19)18(32)29-10-20(23,24)25;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;;;;;;;/h6-9H,1-5,10H2,(H,26,27)(H,29,32)(H,28,30,31);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);1H4;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)cyclohexane-1-carboxamide;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;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;methane;molecular hydrogen?

1-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide;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;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;methane;molecular hydrogen has a molecular weight of 1715.51 g/mol, XLogP of 16.63, 18 rotatable bonds, 10 hydrogen bond donors, and 20 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)cyclohexane-1-carboxamide;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;(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide;methane;molecular hydrogen is sourced from PubChem (CID 159012454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).