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

C28H33F2N5O5S — CID 134455753

IUPACN-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCS(=O)(=O)c1cc(C2CCOCC2)ccc1Nc1cc(NC(=O)C2CC2)nc2c1nc(C(F)F)n2C1CCCCO1
InChIInChI=1S/C28H33F2N5O5S/c1-41(37,38)21-14-18(16-9-12-39-13-10-16)7-8-19(21)31-20-15-22(33-28(36)17-5-6-17)32-26-24(20)34-27(25(29)30)35(26)23-4-2-3-11-40-23/h7-8,14-17,23,25H,2-6,9-13H2,1H3,(H2,31,32,33,36)
InChIKeyJUOLDXXTTLYEPE-UHFFFAOYSA-N
MW589.67 g/mol
LogP5.46
Rot. Bonds8

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

N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134455753) has the molecular formula C28H33F2N5O5S and a molecular weight of 589.67 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
PubChem CID134455753
Molecular FormulaC28H33F2N5O5S
Molecular Weight589.67 g/mol
Exact Mass589.22
IUPAC NameN-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCS(=O)(=O)c1cc(C2CCOCC2)ccc1Nc1cc(NC(=O)C2CC2)nc2c1nc(C(F)F)n2C1CCCCO1
InChIInChI=1S/C28H33F2N5O5S/c1-41(37,38)21-14-18(16-9-12-39-13-10-16)7-8-19(21)31-20-15-22(33-28(36)17-5-6-17)32-26-24(20)34-27(25(29)30)35(26)23-4-2-3-11-40-23/h7-8,14-17,23,25H,2-6,9-13H2,1H3,(H2,31,32,33,36)
InChIKeyJUOLDXXTTLYEPE-UHFFFAOYSA-N
XLogP5.46
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.67
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The IUPAC name of 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) is N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is CS(=O)(=O)c1cc(C2CCOCC2)ccc1Nc1cc(NC(=O)C2CC2)nc2c1nc(C(F)F)n2C1CCCCO1.
What is the InChIKey of N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The InChIKey is JUOLDXXTTLYEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N5O5S/c1-41(37,38)21-14-18(16-9-12-39-13-10-16)7-8-19(21)31-20-15-22(33-28(36)17-5-6-17)32-26-24(20)34-27(25(29)30)35(26)23-4-2-3-11-40-23/h7-8,14-17,23,25H,2-6,9-13H2,1H3,(H2,31,32,33,36).
What are the key properties of N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 589.67 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134455753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).