N-[7-[4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

C28H33F2N5O5S — CID 134456245

IUPACN-[7-[4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCc1nc2c(Nc3ccc([C@@H]4CCC(F)(F)CO4)cc3S(C)(=O)=O)cc(NC(=O)C3CC3)nc2n1C1CCCCO1
InChIInChI=1S/C28H33F2N5O5S/c1-16-31-25-20(14-23(34-27(36)17-6-7-17)33-26(25)35(16)24-5-3-4-12-39-24)32-19-9-8-18(13-22(19)41(2,37)38)21-10-11-28(29,30)15-40-21/h8-9,13-14,17,21,24H,3-7,10-12,15H2,1-2H3,(H2,32,33,34,36)/t21-,24?/m0/s1
InChIKeySMAOZXIKJKOCHE-XEGCMXMBSA-N
MW589.67 g/mol
LogP5.42
Rot. Bonds7

About N-[7-[4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

N-[7-[4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 134456245) has the molecular formula C28H33F2N5O5S and a molecular weight of 589.67 g/mol. Its IUPAC name is N-[7-[4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[7-[4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
PubChem CID134456245
Molecular FormulaC28H33F2N5O5S
Molecular Weight589.67 g/mol
Exact Mass589.22
IUPAC NameN-[7-[4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCc1nc2c(Nc3ccc([C@@H]4CCC(F)(F)CO4)cc3S(C)(=O)=O)cc(NC(=O)C3CC3)nc2n1C1CCCCO1
InChIInChI=1S/C28H33F2N5O5S/c1-16-31-25-20(14-23(34-27(36)17-6-7-17)33-26(25)35(16)24-5-3-4-12-39-24)32-19-9-8-18(13-22(19)41(2,37)38)21-10-11-28(29,30)15-40-21/h8-9,13-14,17,21,24H,3-7,10-12,15H2,1-2H3,(H2,32,33,34,36)/t21-,24?/m0/s1
InChIKeySMAOZXIKJKOCHE-XEGCMXMBSA-N
XLogP5.42
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.67
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[7-[4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[7-[4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The IUPAC name of N-[7-[4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 134456245) is N-[7-[4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[7-[4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[7-[4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is Cc1nc2c(Nc3ccc([C@@H]4CCC(F)(F)CO4)cc3S(C)(=O)=O)cc(NC(=O)C3CC3)nc2n1C1CCCCO1.
What is the InChIKey of N-[7-[4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The InChIKey is SMAOZXIKJKOCHE-XEGCMXMBSA-N. The full InChI is InChI=1S/C28H33F2N5O5S/c1-16-31-25-20(14-23(34-27(36)17-6-7-17)33-26(25)35(16)24-5-3-4-12-39-24)32-19-9-8-18(13-22(19)41(2,37)38)21-10-11-28(29,30)15-40-21/h8-9,13-14,17,21,24H,3-7,10-12,15H2,1-2H3,(H2,32,33,34,36)/t21-,24?/m0/s1.
What are the key properties of N-[7-[4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
N-[7-[4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 589.67 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[4-[(2S)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134456245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).