4-[(4S)-3,3-difluoro-1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide

C31H35F3N6O2 — CID 177301479

About 4-[(4S)-3,3-difluoro-1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide

4-[(4S)-3,3-difluoro-1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide (PubChem CID 177301479) has the molecular formula C31H35F3N6O2 and a molecular weight of 580.66 g/mol. Its IUPAC name is 4-[(4S)-3,3-difluoro-1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide.

Molecular Properties

• Compound Name: 4-[(4S)-3,3-difluoro-1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide
• PubChem CID: 177301479
• Molecular Formula: C31H35F3N6O2
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.28
• IUPAC Name: 4-[(4S)-3,3-difluoro-1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide
• SMILES: CNc1ccn(-c2ccnc3c2cc([C@H](C)N2CC[C@@H](c4c(C)cc(C(=O)N(C)C)cc4F)C(F)(F)C2)n3C)c(=O)c1
• InChI: InChI=1S/C31H35F3N6O2/c1-18-13-20(30(42)37(4)5)14-24(32)28(18)23-9-11-39(17-31(23,33)34)19(2)26-16-22-25(7-10-36-29(22)38(26)6)40-12-8-21(35-3)15-27(40)41/h7-8,10,12-16,19,23,35H,9,11,17H2,1-6H3/t19-,23-/m0/s1
• InChIKey: KQZPQJIUTABAQG-CVDCTZTESA-N
• XLogP: 5.10
• TPSA: 75.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-3,3-difluoro-1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide?

The IUPAC name of 4-[(4S)-3,3-difluoro-1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide (CID 177301479) is 4-[(4S)-3,3-difluoro-1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide.

What is the SMILES notation for 4-[(4S)-3,3-difluoro-1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide?

The canonical SMILES for 4-[(4S)-3,3-difluoro-1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide is CNc1ccn(-c2ccnc3c2cc([C@H](C)N2CC[C@@H](c4c(C)cc(C(=O)N(C)C)cc4F)C(F)(F)C2)n3C)c(=O)c1.

What is the InChIKey of 4-[(4S)-3,3-difluoro-1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide?

The InChIKey is KQZPQJIUTABAQG-CVDCTZTESA-N. The full InChI is InChI=1S/C31H35F3N6O2/c1-18-13-20(30(42)37(4)5)14-24(32)28(18)23-9-11-39(17-31(23,33)34)19(2)26-16-22-25(7-10-36-29(22)38(26)6)40-12-8-21(35-3)15-27(40)41/h7-8,10,12-16,19,23,35H,9,11,17H2,1-6H3/t19-,23-/m0/s1.

What are the key properties of 4-[(4S)-3,3-difluoro-1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide?

4-[(4S)-3,3-difluoro-1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide has a molecular weight of 580.66 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4S)-3,3-difluoro-1-[(1S)-1-[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide is sourced from PubChem (CID 177301479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).