3-fluoro-N,N,5-trimethyl-4-[1-[(1S)-1-[1-methyl-4-[5-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide

C31H35FN6O — CID 177353897

About 3-fluoro-N,N,5-trimethyl-4-[1-[(1S)-1-[1-methyl-4-[5-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide

3-fluoro-N,N,5-trimethyl-4-[1-[(1S)-1-[1-methyl-4-[5-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide (PubChem CID 177353897) has the molecular formula C31H35FN6O and a molecular weight of 526.66 g/mol. Its IUPAC name is 3-fluoro-N,N,5-trimethyl-4-[1-[(1S)-1-[1-methyl-4-[5-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N,N,5-trimethyl-4-[1-[(1S)-1-[1-methyl-4-[5-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
• PubChem CID: 177353897
• Molecular Formula: C31H35FN6O
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.29
• IUPAC Name: 3-fluoro-N,N,5-trimethyl-4-[1-[(1S)-1-[1-methyl-4-[5-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
• SMILES: CNc1ccc(-c2ccnc3c2cc([C@H](C)N2CC=C(c4c(C)cc(C(=O)N(C)C)cc4F)CC2)n3C)nc1
• InChI: InChI=1S/C31H35FN6O/c1-19-15-22(31(39)36(4)5)16-26(32)29(19)21-10-13-38(14-11-21)20(2)28-17-25-24(9-12-34-30(25)37(28)6)27-8-7-23(33-3)18-35-27/h7-10,12,15-18,20,33H,11,13-14H2,1-6H3/t20-/m0/s1
• InChIKey: FQIMXRDIARIPDA-FQEVSTJZSA-N
• XLogP: 5.68
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N,N,5-trimethyl-4-[1-[(1S)-1-[1-methyl-4-[5-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?

The IUPAC name of 3-fluoro-N,N,5-trimethyl-4-[1-[(1S)-1-[1-methyl-4-[5-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide (CID 177353897) is 3-fluoro-N,N,5-trimethyl-4-[1-[(1S)-1-[1-methyl-4-[5-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide.

What is the SMILES notation for 3-fluoro-N,N,5-trimethyl-4-[1-[(1S)-1-[1-methyl-4-[5-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?

The canonical SMILES for 3-fluoro-N,N,5-trimethyl-4-[1-[(1S)-1-[1-methyl-4-[5-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide is CNc1ccc(-c2ccnc3c2cc([C@H](C)N2CC=C(c4c(C)cc(C(=O)N(C)C)cc4F)CC2)n3C)nc1.

What is the InChIKey of 3-fluoro-N,N,5-trimethyl-4-[1-[(1S)-1-[1-methyl-4-[5-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?

The InChIKey is FQIMXRDIARIPDA-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H35FN6O/c1-19-15-22(31(39)36(4)5)16-26(32)29(19)21-10-13-38(14-11-21)20(2)28-17-25-24(9-12-34-30(25)37(28)6)27-8-7-23(33-3)18-35-27/h7-10,12,15-18,20,33H,11,13-14H2,1-6H3/t20-/m0/s1.

What are the key properties of 3-fluoro-N,N,5-trimethyl-4-[1-[(1S)-1-[1-methyl-4-[5-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?

3-fluoro-N,N,5-trimethyl-4-[1-[(1S)-1-[1-methyl-4-[5-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide has a molecular weight of 526.66 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N,N,5-trimethyl-4-[1-[(1S)-1-[1-methyl-4-[5-(methylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide is sourced from PubChem (CID 177353897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).