(2S,4S)-4-fluoro-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(4R)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;(4S)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;(2R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C68H61F13N26O4S2 — CID 160500787

About (2S,4S)-4-fluoro-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(4R)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;(4S)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;(2R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

(2S,4S)-4-fluoro-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(4R)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;(4S)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;(2R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 160500787) has the molecular formula C68H61F13N26O4S2 and a molecular weight of 1617.52 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(4R)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;(4S)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;(2R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-fluoro-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(4R)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;(4S)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;(2R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
• PubChem CID: 160500787
• Molecular Formula: C68H61F13N26O4S2
• Molecular Weight: 1617.52 g/mol
• Exact Mass: 1616.46
• IUPAC Name: (2S,4S)-4-fluoro-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(4R)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;(4S)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;(2R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
• SMILES: O=C(NCC(F)(F)F)[C@@H]1CSCN1c1ccnc(-c2c[nH]c3ncccc23)n1.O=C(NCC(F)(F)F)[C@@H]1C[C@H](F)CN1c1ncnc(-c2c[nH]c3ncccc23)n1.O=C(NCC(F)(F)F)[C@H]1CCCN1c1ncnc(-c2c[nH]c3ncccc23)n1.O=C(NCC(F)(F)F)[C@H]1CSCN1c1ccnc(-c2c[nH]c3ncccc23)n1
• InChI: InChI=1S/C17H15F4N7O.C17H16F3N7O.2C17H15F3N6OS/c18-9-4-12(15(29)24-7-17(19,20)21)28(6-9)16-26-8-25-14(27-16)11-5-23-13-10(11)2-1-3-22-13;18-17(19,20)8-23-15(28)12-4-2-6-27(12)16-25-9-24-14(26-16)11-7-22-13-10(11)3-1-5-21-13;2*18-17(19,20)8-24-16(27)12-7-28-9-26(12)13-3-5-22-15(25-13)11-6-23-14-10(11)2-1-4-21-14/h1-3,5,8-9,12H,4,6-7H2,(H,22,23)(H,24,29);1,3,5,7,9,12H,2,4,6,8H2,(H,21,22)(H,23,28);2*1-6,12H,7-9H2,(H,21,23)(H,24,27)/t9-,12-;3*12-/m0110/s1
• InChIKey: QRTFRFVMKGOAMK-DGBDJZAESA-N
• XLogP: 9.23
• TPSA: 372.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1617.52
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(4R)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;(4S)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;(2R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-4-fluoro-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(4R)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;(4S)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;(2R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 160500787) is (2S,4S)-4-fluoro-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(4R)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;(4S)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;(2R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-4-fluoro-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(4R)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;(4S)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;(2R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-4-fluoro-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(4R)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;(4S)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;(2R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is O=C(NCC(F)(F)F)[C@@H]1CSCN1c1ccnc(-c2c[nH]c3ncccc23)n1.O=C(NCC(F)(F)F)[C@@H]1C[C@H](F)CN1c1ncnc(-c2c[nH]c3ncccc23)n1.O=C(NCC(F)(F)F)[C@H]1CCCN1c1ncnc(-c2c[nH]c3ncccc23)n1.O=C(NCC(F)(F)F)[C@H]1CSCN1c1ccnc(-c2c[nH]c3ncccc23)n1.

What is the InChIKey of (2S,4S)-4-fluoro-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(4R)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;(4S)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;(2R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?

The InChIKey is QRTFRFVMKGOAMK-DGBDJZAESA-N. The full InChI is InChI=1S/C17H15F4N7O.C17H16F3N7O.2C17H15F3N6OS/c18-9-4-12(15(29)24-7-17(19,20)21)28(6-9)16-26-8-25-14(27-16)11-5-23-13-10(11)2-1-3-22-13;18-17(19,20)8-23-15(28)12-4-2-6-27(12)16-25-9-24-14(26-16)11-7-22-13-10(11)3-1-5-21-13;2*18-17(19,20)8-24-16(27)12-7-28-9-26(12)13-3-5-22-15(25-13)11-6-23-14-10(11)2-1-4-21-14/h1-3,5,8-9,12H,4,6-7H2,(H,22,23)(H,24,29);1,3,5,7,9,12H,2,4,6,8H2,(H,21,22)(H,23,28);2*1-6,12H,7-9H2,(H,21,23)(H,24,27)/t9-,12-;3*12-/m0110/s1.

What are the key properties of (2S,4S)-4-fluoro-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(4R)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;(4S)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;(2R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?

(2S,4S)-4-fluoro-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(4R)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;(4S)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;(2R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 1617.52 g/mol, XLogP of 9.23, 16 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-fluoro-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(4R)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;(4S)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-1,3-thiazolidine-4-carboxamide;(2R)-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,5-triazin-2-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 160500787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).