N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

C23H25F2N5O4S — CID 134455329

IUPACN-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCS(=O)(=O)c1cc(C2CCCOC2)ccc1Nc1cc(NC(=O)C2CC2)nc2nc(C(F)F)[nH]c12
InChIInChI=1S/C23H25F2N5O4S/c1-35(32,33)17-9-13(14-3-2-8-34-11-14)6-7-15(17)26-16-10-18(28-23(31)12-4-5-12)27-21-19(16)29-22(30-21)20(24)25/h6-7,9-10,12,14,20H,2-5,8,11H2,1H3,(H3,26,27,28,29,30,31)
InChIKeyYJDIZYNTLPVETQ-UHFFFAOYSA-N
MW505.55 g/mol
LogP4.29
Rot. Bonds7

About N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134455329) has the molecular formula C23H25F2N5O4S and a molecular weight of 505.55 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
PubChem CID134455329
Molecular FormulaC23H25F2N5O4S
Molecular Weight505.55 g/mol
Exact Mass505.16
IUPAC NameN-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCS(=O)(=O)c1cc(C2CCCOC2)ccc1Nc1cc(NC(=O)C2CC2)nc2nc(C(F)F)[nH]c12
InChIInChI=1S/C23H25F2N5O4S/c1-35(32,33)17-9-13(14-3-2-8-34-11-14)6-7-15(17)26-16-10-18(28-23(31)12-4-5-12)27-21-19(16)29-22(30-21)20(24)25/h6-7,9-10,12,14,20H,2-5,8,11H2,1H3,(H3,26,27,28,29,30,31)
InChIKeyYJDIZYNTLPVETQ-UHFFFAOYSA-N
XLogP4.29
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The IUPAC name of N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134455329) is N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is CS(=O)(=O)c1cc(C2CCCOC2)ccc1Nc1cc(NC(=O)C2CC2)nc2nc(C(F)F)[nH]c12.
What is the InChIKey of N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The InChIKey is YJDIZYNTLPVETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O4S/c1-35(32,33)17-9-13(14-3-2-8-34-11-14)6-7-15(17)26-16-10-18(28-23(31)12-4-5-12)27-21-19(16)29-22(30-21)20(24)25/h6-7,9-10,12,14,20H,2-5,8,11H2,1H3,(H3,26,27,28,29,30,31).
What are the key properties of N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 505.55 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134455329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).