2-(difluoromethyl)-5-[[6-isocyano-5-[(3R)-3-methoxypyrrolidin-1-yl]pyrazin-2-yl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

C32H34F2N12O3 — CID 158177583

About 2-(difluoromethyl)-5-[[6-isocyano-5-[(3R)-3-methoxypyrrolidin-1-yl]pyrazin-2-yl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

2-(difluoromethyl)-5-[[6-isocyano-5-[(3R)-3-methoxypyrrolidin-1-yl]pyrazin-2-yl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 158177583) has the molecular formula C32H34F2N12O3 and a molecular weight of 672.70 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[[6-isocyano-5-[(3R)-3-methoxypyrrolidin-1-yl]pyrazin-2-yl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

• Compound Name: 2-(difluoromethyl)-5-[[6-isocyano-5-[(3R)-3-methoxypyrrolidin-1-yl]pyrazin-2-yl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• PubChem CID: 158177583
• Molecular Formula: C32H34F2N12O3
• Molecular Weight: 672.70 g/mol
• Exact Mass: 672.28
• IUPAC Name: 2-(difluoromethyl)-5-[[6-isocyano-5-[(3R)-3-methoxypyrrolidin-1-yl]pyrazin-2-yl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
• SMILES: [C-]#[N+]c1nc(Cc2cc(Nc3cccc(-c4nnn(C)n4)c3OC)c3nc(C(F)F)n(C4CCCCO4)c3n2)cnc1N1CC[C@@H](OC)C1
• InChI: InChI=1S/C32H34F2N12O3/c1-35-29-32(45-12-11-20(17-45)47-3)36-16-19(37-29)14-18-15-23(39-22-9-7-8-21(26(22)48-4)28-41-43-44(2)42-28)25-30(38-18)46(31(40-25)27(33)34)24-10-5-6-13-49-24/h7-9,15-16,20,24,27H,5-6,10-14,17H2,2-4H3,(H,38,39)/t20-,24?/m1/s1
• InChIKey: QDPWBJXKFHBQFT-CGHJUBPDSA-N
• XLogP: 5.17
• TPSA: 147.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.70
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[[6-isocyano-5-[(3R)-3-methoxypyrrolidin-1-yl]pyrazin-2-yl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The IUPAC name of 2-(difluoromethyl)-5-[[6-isocyano-5-[(3R)-3-methoxypyrrolidin-1-yl]pyrazin-2-yl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 158177583) is 2-(difluoromethyl)-5-[[6-isocyano-5-[(3R)-3-methoxypyrrolidin-1-yl]pyrazin-2-yl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

What is the SMILES notation for 2-(difluoromethyl)-5-[[6-isocyano-5-[(3R)-3-methoxypyrrolidin-1-yl]pyrazin-2-yl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The canonical SMILES for 2-(difluoromethyl)-5-[[6-isocyano-5-[(3R)-3-methoxypyrrolidin-1-yl]pyrazin-2-yl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is [C-]#[N+]c1nc(Cc2cc(Nc3cccc(-c4nnn(C)n4)c3OC)c3nc(C(F)F)n(C4CCCCO4)c3n2)cnc1N1CC[C@@H](OC)C1.

What is the InChIKey of 2-(difluoromethyl)-5-[[6-isocyano-5-[(3R)-3-methoxypyrrolidin-1-yl]pyrazin-2-yl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

The InChIKey is QDPWBJXKFHBQFT-CGHJUBPDSA-N. The full InChI is InChI=1S/C32H34F2N12O3/c1-35-29-32(45-12-11-20(17-45)47-3)36-16-19(37-29)14-18-15-23(39-22-9-7-8-21(26(22)48-4)28-41-43-44(2)42-28)25-30(38-18)46(31(40-25)27(33)34)24-10-5-6-13-49-24/h7-9,15-16,20,24,27H,5-6,10-14,17H2,2-4H3,(H,38,39)/t20-,24?/m1/s1.

What are the key properties of 2-(difluoromethyl)-5-[[6-isocyano-5-[(3R)-3-methoxypyrrolidin-1-yl]pyrazin-2-yl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?

2-(difluoromethyl)-5-[[6-isocyano-5-[(3R)-3-methoxypyrrolidin-1-yl]pyrazin-2-yl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 672.70 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethyl)-5-[[6-isocyano-5-[(3R)-3-methoxypyrrolidin-1-yl]pyrazin-2-yl]methyl]-N-[2-methoxy-3-(2-methyltetrazol-5-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 158177583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).