3,5-difluoro-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoic acid

C29H29F2N5O3 — CID 177301159

About 3,5-difluoro-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoic acid

3,5-difluoro-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoic acid (PubChem CID 177301159) has the molecular formula C29H29F2N5O3 and a molecular weight of 533.58 g/mol. Its IUPAC name is 3,5-difluoro-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 3,5-difluoro-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoic acid
• PubChem CID: 177301159
• Molecular Formula: C29H29F2N5O3
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.22
• IUPAC Name: 3,5-difluoro-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoic acid
• SMILES: C[C@H](c1cc2c(-n3ccc4c(c3=O)CCN4)ccnc2n1C)N1CCC(c2c(F)cc(C(=O)O)cc2F)CC1
• InChI: InChI=1S/C29H29F2N5O3/c1-16(35-10-5-17(6-11-35)26-21(30)13-18(29(38)39)14-22(26)31)25-15-20-24(4-9-33-27(20)34(25)2)36-12-7-23-19(28(36)37)3-8-32-23/h4,7,9,12-17,32H,3,5-6,8,10-11H2,1-2H3,(H,38,39)/t16-/m1/s1
• InChIKey: FDKLXDIQRNSMPD-MRXNPFEDSA-N
• XLogP: 4.61
• TPSA: 92.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoic acid?

The IUPAC name of 3,5-difluoro-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoic acid (CID 177301159) is 3,5-difluoro-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoic acid.

What is the SMILES notation for 3,5-difluoro-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoic acid?

The canonical SMILES for 3,5-difluoro-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoic acid is C[C@H](c1cc2c(-n3ccc4c(c3=O)CCN4)ccnc2n1C)N1CCC(c2c(F)cc(C(=O)O)cc2F)CC1.

What is the InChIKey of 3,5-difluoro-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoic acid?

The InChIKey is FDKLXDIQRNSMPD-MRXNPFEDSA-N. The full InChI is InChI=1S/C29H29F2N5O3/c1-16(35-10-5-17(6-11-35)26-21(30)13-18(29(38)39)14-22(26)31)25-15-20-24(4-9-33-27(20)34(25)2)36-12-7-23-19(28(36)37)3-8-32-23/h4,7,9,12-17,32H,3,5-6,8,10-11H2,1-2H3,(H,38,39)/t16-/m1/s1.

What are the key properties of 3,5-difluoro-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoic acid?

3,5-difluoro-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoic acid has a molecular weight of 533.58 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-difluoro-4-[1-[(1R)-1-[1-methyl-4-(4-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-5-yl)pyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 177301159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).