(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-(2,2-difluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-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;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-propylcyclopropane-1-carboxamide

C71H61ClF16N24O4 — CID 158467702

About (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-(2,2-difluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-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;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-propylcyclopropane-1-carboxamide

(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-(2,2-difluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-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;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-propylcyclopropane-1-carboxamide (PubChem CID 158467702) has the molecular formula C71H61ClF16N24O4 and a molecular weight of 1653.85 g/mol. Its IUPAC name is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-(2,2-difluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-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;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-propylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-(2,2-difluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-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;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-propylcyclopropane-1-carboxamide
• PubChem CID: 158467702
• Molecular Formula: C71H61ClF16N24O4
• Molecular Weight: 1653.85 g/mol
• Exact Mass: 1652.47
• IUPAC Name: (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-(2,2-difluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-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;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-propylcyclopropane-1-carboxamide
• SMILES: CCCNC(=O)C1(Nc2ccnc(-c3c[nH]c4ncc(F)cc34)n2)CC1.O=C(NCC(F)(F)F)[C@H]1CC(F)(F)CN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.O=C(NCC(F)(F)F)[C@H]1C[C@H](F)CN1c1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.O=C(NCC(F)F)C1(Nc2ccnc(-c3c[nH]c4ncc(F)cc34)n2)CC1
• InChI: InChI=1S/C18H13ClF6N6O.C18H14F6N6O.C18H19FN6O.C17H15F3N6O/c19-8-1-9-10(4-27-13(9)26-3-8)14-28-5-11(20)15(30-14)31-7-17(21,22)2-12(31)16(32)29-6-18(23,24)25;19-8-1-10-11(4-26-14(10)25-3-8)15-27-5-12(21)16(29-15)30-6-9(20)2-13(30)17(31)28-7-18(22,23)24;1-2-6-21-17(26)18(4-5-18)25-14-3-7-20-16(24-14)13-10-23-15-12(13)8-11(19)9-22-15;18-9-5-10-11(7-23-14(10)22-6-9)15-21-4-1-13(25-15)26-17(2-3-17)16(27)24-8-12(19)20/h1,3-5,12H,2,6-7H2,(H,26,27)(H,29,32);1,3-5,9,13H,2,6-7H2,(H,25,26)(H,28,31);3,7-10H,2,4-6H2,1H3,(H,21,26)(H,22,23)(H,20,24,25);1,4-7,12H,2-3,8H2,(H,22,23)(H,24,27)(H,21,25,26)/t12-;9-,13+;;/m10../s1
• InChIKey: HFYNUMIZAUDXOU-GPPRWXCXSA-N
• XLogP: 11.71
• TPSA: 364.78 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1653.85
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-(2,2-difluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-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;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-propylcyclopropane-1-carboxamide?

The IUPAC name of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-(2,2-difluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-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;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-propylcyclopropane-1-carboxamide (CID 158467702) is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-(2,2-difluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-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;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-propylcyclopropane-1-carboxamide.

What is the SMILES notation for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-(2,2-difluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-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;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-propylcyclopropane-1-carboxamide?

The canonical SMILES for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-(2,2-difluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-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;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-propylcyclopropane-1-carboxamide is CCCNC(=O)C1(Nc2ccnc(-c3c[nH]c4ncc(F)cc34)n2)CC1.O=C(NCC(F)(F)F)[C@H]1CC(F)(F)CN1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.O=C(NCC(F)(F)F)[C@H]1C[C@H](F)CN1c1nc(-c2c[nH]c3ncc(F)cc23)ncc1F.O=C(NCC(F)F)C1(Nc2ccnc(-c3c[nH]c4ncc(F)cc34)n2)CC1.

What is the InChIKey of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-(2,2-difluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-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;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-propylcyclopropane-1-carboxamide?

The InChIKey is HFYNUMIZAUDXOU-GPPRWXCXSA-N. The full InChI is InChI=1S/C18H13ClF6N6O.C18H14F6N6O.C18H19FN6O.C17H15F3N6O/c19-8-1-9-10(4-27-13(9)26-3-8)14-28-5-11(20)15(30-14)31-7-17(21,22)2-12(31)16(32)29-6-18(23,24)25;19-8-1-10-11(4-26-14(10)25-3-8)15-27-5-12(21)16(29-15)30-6-9(20)2-13(30)17(31)28-7-18(22,23)24;1-2-6-21-17(26)18(4-5-18)25-14-3-7-20-16(24-14)13-10-23-15-12(13)8-11(19)9-22-15;18-9-5-10-11(7-23-14(10)22-6-9)15-21-4-1-13(25-15)26-17(2-3-17)16(27)24-8-12(19)20/h1,3-5,12H,2,6-7H2,(H,26,27)(H,29,32);1,3-5,9,13H,2,6-7H2,(H,25,26)(H,28,31);3,7-10H,2,4-6H2,1H3,(H,21,26)(H,22,23)(H,20,24,25);1,4-7,12H,2-3,8H2,(H,22,23)(H,24,27)(H,21,25,26)/t12-;9-,13+;;/m10../s1.

What are the key properties of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-(2,2-difluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-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;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-propylcyclopropane-1-carboxamide?

(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-(2,2-difluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-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;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-propylcyclopropane-1-carboxamide has a molecular weight of 1653.85 g/mol, XLogP of 11.71, 20 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-(2,2-difluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-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;1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-propylcyclopropane-1-carboxamide is sourced from PubChem (CID 158467702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).