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

C26H27F2N7O4S — CID 134455499

IUPACN-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[1-(oxan-4-yl)pyrazol-3-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCS(=O)(=O)c1cc(-c2ccn(C3CCOCC3)n2)ccc1Nc1cc(NC(=O)C2CC2)nc2nc(C(F)F)[nH]c12
InChIInChI=1S/C26H27F2N7O4S/c1-40(37,38)20-12-15(17-6-9-35(34-17)16-7-10-39-11-8-16)4-5-18(20)29-19-13-21(31-26(36)14-2-3-14)30-24-22(19)32-25(33-24)23(27)28/h4-6,9,12-14,16,23H,2-3,7-8,10-11H2,1H3,(H3,29,30,31,32,33,36)
InChIKeyYSPCZXVJUWWMHE-UHFFFAOYSA-N
MW571.61 g/mol
LogP4.61
Rot. Bonds8

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

N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[1-(oxan-4-yl)pyrazol-3-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134455499) has the molecular formula C26H27F2N7O4S and a molecular weight of 571.61 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[1-(oxan-4-yl)pyrazol-3-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[1-(oxan-4-yl)pyrazol-3-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
PubChem CID134455499
Molecular FormulaC26H27F2N7O4S
Molecular Weight571.61 g/mol
Exact Mass571.18
IUPAC NameN-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[1-(oxan-4-yl)pyrazol-3-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCS(=O)(=O)c1cc(-c2ccn(C3CCOCC3)n2)ccc1Nc1cc(NC(=O)C2CC2)nc2nc(C(F)F)[nH]c12
InChIInChI=1S/C26H27F2N7O4S/c1-40(37,38)20-12-15(17-6-9-35(34-17)16-7-10-39-11-8-16)4-5-18(20)29-19-13-21(31-26(36)14-2-3-14)30-24-22(19)32-25(33-24)23(27)28/h4-6,9,12-14,16,23H,2-3,7-8,10-11H2,1H3,(H3,29,30,31,32,33,36)
InChIKeyYSPCZXVJUWWMHE-UHFFFAOYSA-N
XLogP4.61
TPSA143.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.61
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[1-(oxan-4-yl)pyrazol-3-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The IUPAC name of N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[1-(oxan-4-yl)pyrazol-3-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134455499) is N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[1-(oxan-4-yl)pyrazol-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-[1-(oxan-4-yl)pyrazol-3-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[1-(oxan-4-yl)pyrazol-3-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is CS(=O)(=O)c1cc(-c2ccn(C3CCOCC3)n2)ccc1Nc1cc(NC(=O)C2CC2)nc2nc(C(F)F)[nH]c12.
What is the InChIKey of N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[1-(oxan-4-yl)pyrazol-3-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The InChIKey is YSPCZXVJUWWMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O4S/c1-40(37,38)20-12-15(17-6-9-35(34-17)16-7-10-39-11-8-16)4-5-18(20)29-19-13-21(31-26(36)14-2-3-14)30-24-22(19)32-25(33-24)23(27)28/h4-6,9,12-14,16,23H,2-3,7-8,10-11H2,1H3,(H3,29,30,31,32,33,36).
What are the key properties of N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[1-(oxan-4-yl)pyrazol-3-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[1-(oxan-4-yl)pyrazol-3-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 571.61 g/mol, XLogP of 4.61, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[1-(oxan-4-yl)pyrazol-3-yl]anilino]-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134455499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).