3-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzonitrile

C20H18ClF2N5O2 — CID 134456295

IUPAC3-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzonitrile
SMILESCOc1c(C#N)cccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1
InChIInChI=1S/C20H18ClF2N5O2/c1-29-17-11(10-24)5-4-6-12(17)25-13-9-14(21)26-19-16(13)27-20(18(22)23)28(19)15-7-2-3-8-30-15/h4-6,9,15,18H,2-3,7-8H2,1H3,(H,25,26)
InChIKeyIHAKPCAWNHCMTE-UHFFFAOYSA-N
MW433.85 g/mol
LogP5.35
Rot. Bonds5

About 3-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzonitrile

3-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzonitrile (PubChem CID 134456295) has the molecular formula C20H18ClF2N5O2 and a molecular weight of 433.85 g/mol. Its IUPAC name is 3-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzonitrile.

Molecular Properties

Compound Name3-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzonitrile
PubChem CID134456295
Molecular FormulaC20H18ClF2N5O2
Molecular Weight433.85 g/mol
Exact Mass433.11
IUPAC Name3-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzonitrile
SMILESCOc1c(C#N)cccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1
InChIInChI=1S/C20H18ClF2N5O2/c1-29-17-11(10-24)5-4-6-12(17)25-13-9-14(21)26-19-16(13)27-20(18(22)23)28(19)15-7-2-3-8-30-15/h4-6,9,15,18H,2-3,7-8H2,1H3,(H,25,26)
InChIKeyIHAKPCAWNHCMTE-UHFFFAOYSA-N
XLogP5.35
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.85
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-(difluoromethyl)-N-(2-methoxyphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
CID 134455640
5-chloro-2-(difluoromethyl)-N-[3-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
CID 134455560
N-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]methanesulfonamide
CID 134456709
5-chloro-N-[2-methoxy-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
CID 134455795
N-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide
CID 134455758
5-chloro-N-[2-methoxy-3-(1,3-thiazol-2-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
CID 134456291
5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-(5-methyl-1,3-thiazol-2-yl)phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
CID 134455851
N-[2-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(3-methylimidazol-4-yl)phenyl]-N-methylmethanesulfonamide
CID 134455812
N-[2-[[5-[(6-cyano-2-pyridinyl)amino]-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-5-(difluoromethyl)phenyl]-N-methylmethanesulfonamide
CID 134456405
2-(difluoromethyl)-5-N-(6-ethynyl-2-pyridinyl)-7-N-(2-methylsulfonylphenyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
CID 134456794
5-chloro-2-(difluoromethyl)-3-iodophosphanyl-N-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane
CID 142334704
5-chloro-N-[4-(methoxymethyl)-2-methylsulfanylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
CID 134455442

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzonitrile?
The IUPAC name of 3-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzonitrile (CID 134456295) is 3-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzonitrile.
What is the SMILES notation for 3-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzonitrile?
The canonical SMILES for 3-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzonitrile is COc1c(C#N)cccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1.
What is the InChIKey of 3-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzonitrile?
The InChIKey is IHAKPCAWNHCMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N5O2/c1-29-17-11(10-24)5-4-6-12(17)25-13-9-14(21)26-19-16(13)27-20(18(22)23)28(19)15-7-2-3-8-30-15/h4-6,9,15,18H,2-3,7-8H2,1H3,(H,25,26).
What are the key properties of 3-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzonitrile?
3-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzonitrile has a molecular weight of 433.85 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-2-(difluoromethyl)-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzonitrile is sourced from PubChem (CID 134456295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).