3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoic acid

C29H29F2N5O3 — CID 177301261

About 3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoic acid

3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoic acid (PubChem CID 177301261) has the molecular formula C29H29F2N5O3 and a molecular weight of 533.58 g/mol. Its IUPAC name is 3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoic acid
• PubChem CID: 177301261
• Molecular Formula: C29H29F2N5O3
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.22
• IUPAC Name: 3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoic acid
• SMILES: CNc1cc(=O)n(-c2ccnc3c2cc([C@H](C)N2CC=C(c4c(C)cc(C(=O)O)cc4F)CC2)n3C)cc1F
• InChI: InChI=1S/C29H29F2N5O3/c1-16-11-19(29(38)39)12-21(30)27(16)18-6-9-35(10-7-18)17(2)25-13-20-24(5-8-33-28(20)34(25)4)36-15-22(31)23(32-3)14-26(36)37/h5-6,8,11-15,17,32H,7,9-10H2,1-4H3,(H,38,39)/t17-/m0/s1
• InChIKey: OMVJDFAONNBSAW-KRWDZBQOSA-N
• XLogP: 4.90
• TPSA: 92.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoic acid?

The IUPAC name of 3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoic acid (CID 177301261) is 3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoic acid.

What is the SMILES notation for 3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoic acid?

The canonical SMILES for 3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoic acid is CNc1cc(=O)n(-c2ccnc3c2cc([C@H](C)N2CC=C(c4c(C)cc(C(=O)O)cc4F)CC2)n3C)cc1F.

What is the InChIKey of 3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoic acid?

The InChIKey is OMVJDFAONNBSAW-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H29F2N5O3/c1-16-11-19(29(38)39)12-21(30)27(16)18-6-9-35(10-7-18)17(2)25-13-20-24(5-8-33-28(20)34(25)4)36-15-22(31)23(32-3)14-26(36)37/h5-6,8,11-15,17,32H,7,9-10H2,1-4H3,(H,38,39)/t17-/m0/s1.

What are the key properties of 3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoic acid?

3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoic acid has a molecular weight of 533.58 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[1-[(1S)-1-[4-[5-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylbenzoic acid is sourced from PubChem (CID 177301261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).