2-[1-[[6-[3-chloro-2-[2-chloro-3-[[5-(3-fluoropropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid

C34H36Cl2FN7O4 — CID 170735169

About 2-[1-[[6-[3-chloro-2-[2-chloro-3-[[5-(3-fluoropropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid

2-[1-[[6-[3-chloro-2-[2-chloro-3-[[5-(3-fluoropropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid (PubChem CID 170735169) has the molecular formula C34H36Cl2FN7O4 and a molecular weight of 696.61 g/mol. Its IUPAC name is 2-[1-[[6-[3-chloro-2-[2-chloro-3-[[5-(3-fluoropropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[6-[3-chloro-2-[2-chloro-3-[[5-(3-fluoropropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid
• PubChem CID: 170735169
• Molecular Formula: C34H36Cl2FN7O4
• Molecular Weight: 696.61 g/mol
• Exact Mass: 695.22
• IUPAC Name: 2-[1-[[6-[3-chloro-2-[2-chloro-3-[[5-(3-fluoropropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid
• SMILES: COc1nc(-c2ccnc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(CCCF)C5)c3Cl)c2Cl)ccc1CN1CC(CC(=O)O)C1
• InChI: InChI=1S/C34H36Cl2FN7O4/c1-42-27-10-14-43(13-4-11-37)19-26(27)39-32(42)33(47)40-25-6-3-5-23(29(25)35)31-30(36)22(9-12-38-31)24-8-7-21(34(41-24)48-2)18-44-16-20(17-44)15-28(45)46/h3,5-9,12,20H,4,10-11,13-19H2,1-2H3,(H,40,47)(H,45,46)
• InChIKey: OHTDBQJUQAJSJL-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 125.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.61
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-[3-chloro-2-[2-chloro-3-[[5-(3-fluoropropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid?

The IUPAC name of 2-[1-[[6-[3-chloro-2-[2-chloro-3-[[5-(3-fluoropropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid (CID 170735169) is 2-[1-[[6-[3-chloro-2-[2-chloro-3-[[5-(3-fluoropropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid.

What is the SMILES notation for 2-[1-[[6-[3-chloro-2-[2-chloro-3-[[5-(3-fluoropropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid?

The canonical SMILES for 2-[1-[[6-[3-chloro-2-[2-chloro-3-[[5-(3-fluoropropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid is COc1nc(-c2ccnc(-c3cccc(NC(=O)c4nc5c(n4C)CCN(CCCF)C5)c3Cl)c2Cl)ccc1CN1CC(CC(=O)O)C1.

What is the InChIKey of 2-[1-[[6-[3-chloro-2-[2-chloro-3-[[5-(3-fluoropropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid?

The InChIKey is OHTDBQJUQAJSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl2FN7O4/c1-42-27-10-14-43(13-4-11-37)19-26(27)39-32(42)33(47)40-25-6-3-5-23(29(25)35)31-30(36)22(9-12-38-31)24-8-7-21(34(41-24)48-2)18-44-16-20(17-44)15-28(45)46/h3,5-9,12,20H,4,10-11,13-19H2,1-2H3,(H,40,47)(H,45,46).

What are the key properties of 2-[1-[[6-[3-chloro-2-[2-chloro-3-[[5-(3-fluoropropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid?

2-[1-[[6-[3-chloro-2-[2-chloro-3-[[5-(3-fluoropropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid has a molecular weight of 696.61 g/mol, XLogP of 5.74, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[6-[3-chloro-2-[2-chloro-3-[[5-(3-fluoropropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 170735169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).