1-[2-(4,4-difluorocyclohexyl)-5-fluorophenoxy]-N-[[6-(1-hydroxypropan-2-ylamino)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

C24H28F3N3O5S — CID 154940908

IUPAC1-[2-(4,4-difluorocyclohexyl)-5-fluorophenoxy]-N-[[6-(1-hydroxypropan-2-ylamino)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
SMILESCC(CO)Nc1cccc(S(=O)(=O)NC(=O)C2(Oc3cc(F)ccc3C3CCC(F)(F)CC3)CC2)n1
InChIInChI=1S/C24H28F3N3O5S/c1-15(14-31)28-20-3-2-4-21(29-20)36(33,34)30-22(32)23(11-12-23)35-19-13-17(25)5-6-18(19)16-7-9-24(26,27)10-8-16/h2-6,13,15-16,31H,7-12,14H2,1H3,(H,28,29)(H,30,32)
InChIKeyLDAGWYQHIUARSQ-UHFFFAOYSA-N
MW527.57 g/mol
LogP3.72
Rot. Bonds9

About 1-[2-(4,4-difluorocyclohexyl)-5-fluorophenoxy]-N-[[6-(1-hydroxypropan-2-ylamino)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

1-[2-(4,4-difluorocyclohexyl)-5-fluorophenoxy]-N-[[6-(1-hydroxypropan-2-ylamino)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (PubChem CID 154940908) has the molecular formula C24H28F3N3O5S and a molecular weight of 527.57 g/mol. Its IUPAC name is 1-[2-(4,4-difluorocyclohexyl)-5-fluorophenoxy]-N-[[6-(1-hydroxypropan-2-ylamino)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2-(4,4-difluorocyclohexyl)-5-fluorophenoxy]-N-[[6-(1-hydroxypropan-2-ylamino)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
PubChem CID154940908
Molecular FormulaC24H28F3N3O5S
Molecular Weight527.57 g/mol
Exact Mass527.17
IUPAC Name1-[2-(4,4-difluorocyclohexyl)-5-fluorophenoxy]-N-[[6-(1-hydroxypropan-2-ylamino)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
SMILESCC(CO)Nc1cccc(S(=O)(=O)NC(=O)C2(Oc3cc(F)ccc3C3CCC(F)(F)CC3)CC2)n1
InChIInChI=1S/C24H28F3N3O5S/c1-15(14-31)28-20-3-2-4-21(29-20)36(33,34)30-22(32)23(11-12-23)35-19-13-17(25)5-6-18(19)16-7-9-24(26,27)10-8-16/h2-6,13,15-16,31H,7-12,14H2,1H3,(H,28,29)(H,30,32)
InChIKeyLDAGWYQHIUARSQ-UHFFFAOYSA-N
XLogP3.72
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

US10457654, Example 114
CID 134429609
N-[[6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]-1-(2-cyclohexyl-5-methylphenoxy)cyclopropane-1-carboxamide
CID 154940887
N-[(6-amino-2-pyridinyl)sulfonyl]-1-(2-cycloheptyl-5-methylphenoxy)cyclopropane-1-carboxamide
CID 156782008
N-[[6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]-1-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide
CID 162713296
1-(2-cyclohexyl-5-methylphenoxy)-N-[[6-[(3S)-3-methylmorpholin-4-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
CID 162713298
N-[3-benzyl-1-(3,5-difluorophenoxy)-8-hydroxyoctan-2-yl]-2-[(2-methylcyclopropyl)methylamino]-6-[methyl(propan-2-ylsulfonyl)amino]pyridine-4-carboxamide
CID 91026438
[1-[6-[[1-(2-Cyclohexyl-5-methylphenoxy)cyclopropanecarbonyl]sulfamoyl]-2-pyridinyl]-4-(fluoromethyl)piperidin-4-yl] carbamate
CID 154940866
N-[(6-amino-2-pyridinyl)sulfonyl]-1-[2-(3,3-difluorocyclohexyl)-5-methylphenoxy]cyclopropane-1-carboxamide
CID 154940870
N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide
CID 154940873
N-[(6-amino-2-pyridinyl)sulfonyl]-1-[5-methyl-2-[2-(trifluoromethyl)cyclopropyl]phenoxy]cyclopropane-1-carboxamide
CID 154940883
N-[(6-amino-2-pyridinyl)sulfonyl]-1-[5-methyl-2-[1-(trifluoromethyl)cyclopropyl]phenoxy]cyclopentane-1-carboxamide
CID 154940885
N-[[6-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]sulfonyl]-1-[5-methyl-2-[4-(trifluoromethyl)-2-pyridinyl]phenoxy]cyclopropane-1-carboxamide
CID 154940891

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,4-difluorocyclohexyl)-5-fluorophenoxy]-N-[[6-(1-hydroxypropan-2-ylamino)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-(4,4-difluorocyclohexyl)-5-fluorophenoxy]-N-[[6-(1-hydroxypropan-2-ylamino)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (CID 154940908) is 1-[2-(4,4-difluorocyclohexyl)-5-fluorophenoxy]-N-[[6-(1-hydroxypropan-2-ylamino)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-(4,4-difluorocyclohexyl)-5-fluorophenoxy]-N-[[6-(1-hydroxypropan-2-ylamino)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-(4,4-difluorocyclohexyl)-5-fluorophenoxy]-N-[[6-(1-hydroxypropan-2-ylamino)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is CC(CO)Nc1cccc(S(=O)(=O)NC(=O)C2(Oc3cc(F)ccc3C3CCC(F)(F)CC3)CC2)n1.
What is the InChIKey of 1-[2-(4,4-difluorocyclohexyl)-5-fluorophenoxy]-N-[[6-(1-hydroxypropan-2-ylamino)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The InChIKey is LDAGWYQHIUARSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O5S/c1-15(14-31)28-20-3-2-4-21(29-20)36(33,34)30-22(32)23(11-12-23)35-19-13-17(25)5-6-18(19)16-7-9-24(26,27)10-8-16/h2-6,13,15-16,31H,7-12,14H2,1H3,(H,28,29)(H,30,32).
What are the key properties of 1-[2-(4,4-difluorocyclohexyl)-5-fluorophenoxy]-N-[[6-(1-hydroxypropan-2-ylamino)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
1-[2-(4,4-difluorocyclohexyl)-5-fluorophenoxy]-N-[[6-(1-hydroxypropan-2-ylamino)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide has a molecular weight of 527.57 g/mol, XLogP of 3.72, 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-fluorophenoxy]-N-[[6-(1-hydroxypropan-2-ylamino)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 154940908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).