(2S)-1-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide;molecular hydrogen;1,1,1-trifluoro-7-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]heptan-4-one

C71H68F16N22O4 — CID 158441469

About (2S)-1-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide;molecular hydrogen;1,1,1-trifluoro-7-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]heptan-4-one

(2S)-1-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide;molecular hydrogen;1,1,1-trifluoro-7-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]heptan-4-one (PubChem CID 158441469) has the molecular formula C71H68F16N22O4 and a molecular weight of 1597.44 g/mol. Its IUPAC name is (2S)-1-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide;molecular hydrogen;1,1,1-trifluoro-7-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]heptan-4-one.

Molecular Properties

• Compound Name: (2S)-1-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide;molecular hydrogen;1,1,1-trifluoro-7-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]heptan-4-one
• PubChem CID: 158441469
• Molecular Formula: C71H68F16N22O4
• Molecular Weight: 1597.44 g/mol
• Exact Mass: 1596.55
• IUPAC Name: (2S)-1-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide;molecular hydrogen;1,1,1-trifluoro-7-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]heptan-4-one
• SMILES: Cn1ccc2c(-c3ncc(F)c(N4CCC[C@@H]4C(=O)NCC(F)(F)F)n3)ccnc21.Cn1ccc2c(-c3ncc(F)c(N4CCC[C@H]4C(=O)NCC(F)(F)F)n3)ccnc21.O=C(CCCc1nc(-c2ccnc3[nH]ccc23)ncc1F)CCC(F)(F)F.O=C(CNc1nc(-c2ccnc3[nH]ccc23)ncc1F)NCC(F)(F)F.[H][H].[H][H]
• InChI: InChI=1S/2C19H18F4N6O.C18H16F4N4O.C15H12F4N6O.2H2/c2*1-28-8-5-12-11(4-6-24-16(12)28)15-25-9-13(20)17(27-15)29-7-2-3-14(29)18(30)26-10-19(21,22)23;19-14-10-25-17(13-6-9-24-16-12(13)5-8-23-16)26-15(14)3-1-2-11(27)4-7-18(20,21)22;16-10-5-22-13(9-2-4-21-12-8(9)1-3-20-12)25-14(10)23-6-11(26)24-7-15(17,18)19;;/h2*4-6,8-9,14H,2-3,7,10H2,1H3,(H,26,30);5-6,8-10H,1-4,7H2,(H,23,24);1-5H,6-7H2,(H,20,21)(H,24,26)(H,22,23,25);2*1H/t2*14-;;;;/m10..../s1
• InChIKey: HCWDORSIXHHBJI-IKBGVWIDSA-N
• XLogP: 12.77
• TPSA: 319.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1597.44
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide;molecular hydrogen;1,1,1-trifluoro-7-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]heptan-4-one?

The IUPAC name of (2S)-1-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide;molecular hydrogen;1,1,1-trifluoro-7-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]heptan-4-one (CID 158441469) is (2S)-1-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide;molecular hydrogen;1,1,1-trifluoro-7-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]heptan-4-one.

What is the SMILES notation for (2S)-1-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide;molecular hydrogen;1,1,1-trifluoro-7-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]heptan-4-one?

The canonical SMILES for (2S)-1-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide;molecular hydrogen;1,1,1-trifluoro-7-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]heptan-4-one is Cn1ccc2c(-c3ncc(F)c(N4CCC[C@@H]4C(=O)NCC(F)(F)F)n3)ccnc21.Cn1ccc2c(-c3ncc(F)c(N4CCC[C@H]4C(=O)NCC(F)(F)F)n3)ccnc21.O=C(CCCc1nc(-c2ccnc3[nH]ccc23)ncc1F)CCC(F)(F)F.O=C(CNc1nc(-c2ccnc3[nH]ccc23)ncc1F)NCC(F)(F)F.[H][H].[H][H].

What is the InChIKey of (2S)-1-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide;molecular hydrogen;1,1,1-trifluoro-7-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]heptan-4-one?

The InChIKey is HCWDORSIXHHBJI-IKBGVWIDSA-N. The full InChI is InChI=1S/2C19H18F4N6O.C18H16F4N4O.C15H12F4N6O.2H2/c2*1-28-8-5-12-11(4-6-24-16(12)28)15-25-9-13(20)17(27-15)29-7-2-3-14(29)18(30)26-10-19(21,22)23;19-14-10-25-17(13-6-9-24-16-12(13)5-8-23-16)26-15(14)3-1-2-11(27)4-7-18(20,21)22;16-10-5-22-13(9-2-4-21-12-8(9)1-3-20-12)25-14(10)23-6-11(26)24-7-15(17,18)19;;/h2*4-6,8-9,14H,2-3,7,10H2,1H3,(H,26,30);5-6,8-10H,1-4,7H2,(H,23,24);1-5H,6-7H2,(H,20,21)(H,24,26)(H,22,23,25);2*1H/t2*14-;;;;/m10..../s1.

What are the key properties of (2S)-1-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide;molecular hydrogen;1,1,1-trifluoro-7-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]heptan-4-one?

(2S)-1-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide;molecular hydrogen;1,1,1-trifluoro-7-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]heptan-4-one has a molecular weight of 1597.44 g/mol, XLogP of 12.77, 20 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide;molecular hydrogen;1,1,1-trifluoro-7-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]heptan-4-one is sourced from PubChem (CID 158441469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).