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

C25H22F2N12O — CID 134455641

About 3-(azetidin-1-yl)-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-(azetidin-1-yl)-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 134455641) has the molecular formula C25H22F2N12O and a molecular weight of 544.53 g/mol. Its IUPAC name is 3-(azetidin-1-yl)-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-(azetidin-1-yl)-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: 134455641
• Molecular Formula: C25H22F2N12O
• Molecular Weight: 544.53 g/mol
• Exact Mass: 544.20
• IUPAC Name: 3-(azetidin-1-yl)-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(N4CCC4)c(C#N)n3)nc3nc(C(F)F)[nH]c23)cccc1-c1nnn(C)n1
• InChI: InChI=1S/C25H22F2N12O/c1-38-36-23(35-37-38)13-5-3-6-14(21(13)40-2)29-15-11-19(32-24-20(15)33-25(34-24)22(26)27)31-18-8-7-17(16(12-28)30-18)39-9-4-10-39/h3,5-8,11,22H,4,9-10H2,1-2H3,(H3,29,30,31,32,33,34)
• InChIKey: JKEZIORTLPMGEL-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 158.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.53
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-1-yl)-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-(azetidin-1-yl)-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 134455641) is 3-(azetidin-1-yl)-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-(azetidin-1-yl)-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-(azetidin-1-yl)-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(N4CCC4)c(C#N)n3)nc3nc(C(F)F)[nH]c23)cccc1-c1nnn(C)n1.

What is the InChIKey of 3-(azetidin-1-yl)-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 JKEZIORTLPMGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N12O/c1-38-36-23(35-37-38)13-5-3-6-14(21(13)40-2)29-15-11-19(32-24-20(15)33-25(34-24)22(26)27)31-18-8-7-17(16(12-28)30-18)39-9-4-10-39/h3,5-8,11,22H,4,9-10H2,1-2H3,(H3,29,30,31,32,33,34).

What are the key properties of 3-(azetidin-1-yl)-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-(azetidin-1-yl)-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 544.53 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(azetidin-1-yl)-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 134455641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).