4-[1-[(1S)-1-[1,6-dimethyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3,5-difluoro-N,N-dimethylbenzamide

C32H38F2N6O2 — CID 177353459

About 4-[1-[(1S)-1-[1,6-dimethyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3,5-difluoro-N,N-dimethylbenzamide

4-[1-[(1S)-1-[1,6-dimethyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3,5-difluoro-N,N-dimethylbenzamide (PubChem CID 177353459) has the molecular formula C32H38F2N6O2 and a molecular weight of 576.69 g/mol. Its IUPAC name is 4-[1-[(1S)-1-[1,6-dimethyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3,5-difluoro-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[1-[(1S)-1-[1,6-dimethyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3,5-difluoro-N,N-dimethylbenzamide
• PubChem CID: 177353459
• Molecular Formula: C32H38F2N6O2
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.30
• IUPAC Name: 4-[1-[(1S)-1-[1,6-dimethyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3,5-difluoro-N,N-dimethylbenzamide
• SMILES: CC1C=C(n2ccc3c(c2=O)CCN3)c2cc([C@H](C)N3CCC(c4c(F)cc(C(=O)N(C)C)cc4F)CC3)n(C)c2N1
• InChI: InChI=1S/C32H38F2N6O2/c1-18-14-28(40-13-9-26-22(32(40)42)6-10-35-26)23-17-27(38(5)30(23)36-18)19(2)39-11-7-20(8-12-39)29-24(33)15-21(16-25(29)34)31(41)37(3)4/h9,13-20,35-36H,6-8,10-12H2,1-5H3/t18?,19-/m0/s1
• InChIKey: BLFKYYBREMANAU-GGYWPGCISA-N
• XLogP: 4.78
• TPSA: 74.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1S)-1-[1,6-dimethyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3,5-difluoro-N,N-dimethylbenzamide?

The IUPAC name of 4-[1-[(1S)-1-[1,6-dimethyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3,5-difluoro-N,N-dimethylbenzamide (CID 177353459) is 4-[1-[(1S)-1-[1,6-dimethyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3,5-difluoro-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[1-[(1S)-1-[1,6-dimethyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3,5-difluoro-N,N-dimethylbenzamide?

The canonical SMILES for 4-[1-[(1S)-1-[1,6-dimethyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3,5-difluoro-N,N-dimethylbenzamide is CC1C=C(n2ccc3c(c2=O)CCN3)c2cc([C@H](C)N3CCC(c4c(F)cc(C(=O)N(C)C)cc4F)CC3)n(C)c2N1.

What is the InChIKey of 4-[1-[(1S)-1-[1,6-dimethyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3,5-difluoro-N,N-dimethylbenzamide?

The InChIKey is BLFKYYBREMANAU-GGYWPGCISA-N. The full InChI is InChI=1S/C32H38F2N6O2/c1-18-14-28(40-13-9-26-22(32(40)42)6-10-35-26)23-17-27(38(5)30(23)36-18)19(2)39-11-7-20(8-12-39)29-24(33)15-21(16-25(29)34)31(41)37(3)4/h9,13-20,35-36H,6-8,10-12H2,1-5H3/t18?,19-/m0/s1.

What are the key properties of 4-[1-[(1S)-1-[1,6-dimethyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3,5-difluoro-N,N-dimethylbenzamide?

4-[1-[(1S)-1-[1,6-dimethyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3,5-difluoro-N,N-dimethylbenzamide has a molecular weight of 576.69 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(1S)-1-[1,6-dimethyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)-6,7-dihydropyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]-3,5-difluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 177353459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).