N-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

C22H22F2IN6O3P — CID 134512892

IUPACN-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCOc1cc(C(=O)N2CCC2)ccc1Nc1cc(NC(=O)C2CC2)nc2c1nc(C(F)F)n2PI
InChIInChI=1S/C22H22F2IN6O3P/c1-34-15-9-12(22(33)30-7-2-8-30)5-6-13(15)26-14-10-16(28-21(32)11-3-4-11)27-19-17(14)29-20(18(23)24)31(19)35-25/h5-6,9-11,18,35H,2-4,7-8H2,1H3,(H2,26,27,28,32)
InChIKeyWELUPBIRXASBHS-UHFFFAOYSA-N
MW614.33 g/mol
LogP5.11
Rot. Bonds8

About N-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

N-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134512892) has the molecular formula C22H22F2IN6O3P and a molecular weight of 614.33 g/mol. Its IUPAC name is N-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
PubChem CID134512892
Molecular FormulaC22H22F2IN6O3P
Molecular Weight614.33 g/mol
Exact Mass614.05
IUPAC NameN-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCOc1cc(C(=O)N2CCC2)ccc1Nc1cc(NC(=O)C2CC2)nc2c1nc(C(F)F)n2PI
InChIInChI=1S/C22H22F2IN6O3P/c1-34-15-9-12(22(33)30-7-2-8-30)5-6-13(15)26-14-10-16(28-21(32)11-3-4-11)27-19-17(14)29-20(18(23)24)31(19)35-25/h5-6,9-11,18,35H,2-4,7-8H2,1H3,(H2,26,27,28,32)
InChIKeyWELUPBIRXASBHS-UHFFFAOYSA-N
XLogP5.11
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.33
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 3-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoate
CID 142334434
N-[7-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 134455289
N-[7-[4-(1,5-dimethylpyrazol-3-yl)-2-methoxyanilino]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 134456255
2-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone
CID 140871709
N-[2-(difluoromethyl)-3-iodophosphanyl-7-[2-methylsulfanyl-4-(oxan-3-yl)anilino]imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane
CID 142334958
1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 140871706
N-[7-(4-cyclopropyl-2-methylsulfanylanilino)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 142334747
N-[2-methoxy-5-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 119307348
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
[4-[[6-[(2,6-dimethylpyrimidin-4-yl)amino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone
CID 168859302
1-(4-cyclopentyloxy-3-methoxybenzoyl)-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55808317
N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 134455753

Frequently Asked Questions

What is the IUPAC name of N-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The IUPAC name of N-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134512892) is N-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is COc1cc(C(=O)N2CCC2)ccc1Nc1cc(NC(=O)C2CC2)nc2c1nc(C(F)F)n2PI.
What is the InChIKey of N-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The InChIKey is WELUPBIRXASBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2IN6O3P/c1-34-15-9-12(22(33)30-7-2-8-30)5-6-13(15)26-14-10-16(28-21(32)11-3-4-11)27-19-17(14)29-20(18(23)24)31(19)35-25/h5-6,9-11,18,35H,2-4,7-8H2,1H3,(H2,26,27,28,32).
What are the key properties of N-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
N-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 614.33 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134512892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).