3-(3-chloropropylamino)-6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile

C25H23ClF2N12O — CID 134455744

About 3-(3-chloropropylamino)-6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile

3-(3-chloropropylamino)-6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (PubChem CID 134455744) has the molecular formula C25H23ClF2N12O and a molecular weight of 580.99 g/mol. Its IUPAC name is 3-(3-chloropropylamino)-6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-(3-chloropropylamino)-6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
• PubChem CID: 134455744
• Molecular Formula: C25H23ClF2N12O
• Molecular Weight: 580.99 g/mol
• Exact Mass: 580.18
• IUPAC Name: 3-(3-chloropropylamino)-6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
• SMILES: COc1c(Nc2cc(Nc3ccc(NCCCCl)c(C#N)n3)nc3nc(C(F)F)[nH]c23)cccc1-c1nnn(C)n1
• InChI: InChI=1S/C25H23ClF2N12O/c1-40-38-23(37-39-40)13-5-3-6-15(21(13)41-2)31-16-11-19(34-24-20(16)35-25(36-24)22(27)28)33-18-8-7-14(17(12-29)32-18)30-10-4-9-26/h3,5-8,11,22,30H,4,9-10H2,1-2H3,(H3,31,32,33,34,35,36)
• InChIKey: BGPUTAKCYHUOSU-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 167.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.99
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropylamino)-6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?

The IUPAC name of 3-(3-chloropropylamino)-6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (CID 134455744) is 3-(3-chloropropylamino)-6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile.

What is the SMILES notation for 3-(3-chloropropylamino)-6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?

The canonical SMILES for 3-(3-chloropropylamino)-6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile is COc1c(Nc2cc(Nc3ccc(NCCCCl)c(C#N)n3)nc3nc(C(F)F)[nH]c23)cccc1-c1nnn(C)n1.

What is the InChIKey of 3-(3-chloropropylamino)-6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?

The InChIKey is BGPUTAKCYHUOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N12O/c1-40-38-23(37-39-40)13-5-3-6-15(21(13)41-2)31-16-11-19(34-24-20(16)35-25(36-24)22(27)28)33-18-8-7-14(17(12-29)32-18)30-10-4-9-26/h3,5-8,11,22,30H,4,9-10H2,1-2H3,(H3,31,32,33,34,35,36).

What are the key properties of 3-(3-chloropropylamino)-6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?

3-(3-chloropropylamino)-6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile has a molecular weight of 580.99 g/mol, XLogP of 4.89, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloropropylamino)-6-[[2-(difluoromethyl)-7-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 134455744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).