1-[2-(4,4-difluorocyclohexyl)-5-methylphenoxy]-N-[[6-[[(2R)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

C25H31F2N3O5S — CID 154940896

IUPAC1-[2-(4,4-difluorocyclohexyl)-5-methylphenoxy]-N-[[6-[[(2R)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
SMILESCc1ccc(C2CCC(F)(F)CC2)c(OC2(C(=O)NS(=O)(=O)c3cccc(NC[C@@H](C)O)n3)CC2)c1
InChIInChI=1S/C25H31F2N3O5S/c1-16-6-7-19(18-8-10-25(26,27)11-9-18)20(14-16)35-24(12-13-24)23(32)30-36(33,34)22-5-3-4-21(29-22)28-15-17(2)31/h3-7,14,17-18,31H,8-13,15H2,1-2H3,(H,28,29)(H,30,32)/t17-/m1/s1
InChIKeyLWSAALNXXYHVDN-QGZVFWFLSA-N
MW523.60 g/mol
LogP3.89
Rot. Bonds9

About 1-[2-(4,4-difluorocyclohexyl)-5-methylphenoxy]-N-[[6-[[(2R)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

1-[2-(4,4-difluorocyclohexyl)-5-methylphenoxy]-N-[[6-[[(2R)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (PubChem CID 154940896) has the molecular formula C25H31F2N3O5S and a molecular weight of 523.60 g/mol. Its IUPAC name is 1-[2-(4,4-difluorocyclohexyl)-5-methylphenoxy]-N-[[6-[[(2R)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2-(4,4-difluorocyclohexyl)-5-methylphenoxy]-N-[[6-[[(2R)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
PubChem CID154940896
Molecular FormulaC25H31F2N3O5S
Molecular Weight523.60 g/mol
Exact Mass523.20
IUPAC Name1-[2-(4,4-difluorocyclohexyl)-5-methylphenoxy]-N-[[6-[[(2R)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
SMILESCc1ccc(C2CCC(F)(F)CC2)c(OC2(C(=O)NS(=O)(=O)c3cccc(NC[C@@H](C)O)n3)CC2)c1
InChIInChI=1S/C25H31F2N3O5S/c1-16-6-7-19(18-8-10-25(26,27)11-9-18)20(14-16)35-24(12-13-24)23(32)30-36(33,34)22-5-3-4-21(29-22)28-15-17(2)31/h3-7,14,17-18,31H,8-13,15H2,1-2H3,(H,28,29)(H,30,32)/t17-/m1/s1
InChIKeyLWSAALNXXYHVDN-QGZVFWFLSA-N
XLogP3.89
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,4-difluorocyclohexyl)-5-methylphenoxy]-N-[[6-[[(2R)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-(4,4-difluorocyclohexyl)-5-methylphenoxy]-N-[[6-[[(2R)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (CID 154940896) is 1-[2-(4,4-difluorocyclohexyl)-5-methylphenoxy]-N-[[6-[[(2R)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-(4,4-difluorocyclohexyl)-5-methylphenoxy]-N-[[6-[[(2R)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-(4,4-difluorocyclohexyl)-5-methylphenoxy]-N-[[6-[[(2R)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is Cc1ccc(C2CCC(F)(F)CC2)c(OC2(C(=O)NS(=O)(=O)c3cccc(NC[C@@H](C)O)n3)CC2)c1.
What is the InChIKey of 1-[2-(4,4-difluorocyclohexyl)-5-methylphenoxy]-N-[[6-[[(2R)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The InChIKey is LWSAALNXXYHVDN-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H31F2N3O5S/c1-16-6-7-19(18-8-10-25(26,27)11-9-18)20(14-16)35-24(12-13-24)23(32)30-36(33,34)22-5-3-4-21(29-22)28-15-17(2)31/h3-7,14,17-18,31H,8-13,15H2,1-2H3,(H,28,29)(H,30,32)/t17-/m1/s1.
What are the key properties of 1-[2-(4,4-difluorocyclohexyl)-5-methylphenoxy]-N-[[6-[[(2R)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
1-[2-(4,4-difluorocyclohexyl)-5-methylphenoxy]-N-[[6-[[(2R)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide has a molecular weight of 523.60 g/mol, XLogP of 3.89, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4-difluorocyclohexyl)-5-methylphenoxy]-N-[[6-[[(2R)-2-hydroxypropyl]amino]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 154940896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).