N-[6-[4-[2-(hydroxymethyl)pyrazolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide

C26H28N4O5S — CID 129051860

IUPACN-[6-[4-[2-(hydroxymethyl)pyrazolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1cccc(C2(C(=O)Nc3cccc(-c4ccc(S(=O)(=O)N5CCCN5CO)cc4)n3)CC2)c1
InChIInChI=1S/C26H28N4O5S/c1-35-21-6-2-5-20(17-21)26(13-14-26)25(32)28-24-8-3-7-23(27-24)19-9-11-22(12-10-19)36(33,34)30-16-4-15-29(30)18-31/h2-3,5-12,17,31H,4,13-16,18H2,1H3,(H,27,28,32)
InChIKeyXNBDOIIWDPJAFY-UHFFFAOYSA-N
MW508.60 g/mol
LogP2.99
Rot. Bonds8

About N-[6-[4-[2-(hydroxymethyl)pyrazolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide

N-[6-[4-[2-(hydroxymethyl)pyrazolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide (PubChem CID 129051860) has the molecular formula C26H28N4O5S and a molecular weight of 508.60 g/mol. Its IUPAC name is N-[6-[4-[2-(hydroxymethyl)pyrazolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[2-(hydroxymethyl)pyrazolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide
PubChem CID129051860
Molecular FormulaC26H28N4O5S
Molecular Weight508.60 g/mol
Exact Mass508.18
IUPAC NameN-[6-[4-[2-(hydroxymethyl)pyrazolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide
SMILESCOc1cccc(C2(C(=O)Nc3cccc(-c4ccc(S(=O)(=O)N5CCCN5CO)cc4)n3)CC2)c1
InChIInChI=1S/C26H28N4O5S/c1-35-21-6-2-5-20(17-21)26(13-14-26)25(32)28-24-8-3-7-23(27-24)19-9-11-22(12-10-19)36(33,34)30-16-4-15-29(30)18-31/h2-3,5-12,17,31H,4,13-16,18H2,1H3,(H,27,28,32)
InChIKeyXNBDOIIWDPJAFY-UHFFFAOYSA-N
XLogP2.99
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-[4-[(2S)-2-ethylpyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-hydroxy-4-methoxyphenyl)cyclopropane-1-carboxamide;molecular hydrogen
CID 162122519
N-[6-[4-(methanesulfonamidomethyl)phenyl]-2-pyridinyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide;molecular hydrogen
CID 157227838
1-(1,3-benzodioxol-5-yl)-N-[6-[4-[4-(2-methoxyethyl)piperazin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159806285
1-(1,3-benzodioxol-5-yl)-N-[6-[4-[2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 161128644
1-(1,3-benzodioxol-5-yl)-N-[6-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 16678520
1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[3,4-dimethyl-5-(3-methylphenyl)-2-pyridinyl]ethanone;1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide;N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 162139491
N-[6-[4-(methylsulfamoyl)phenyl]-2-pyridinyl]-1-phenylcyclohexane-1-carboxamide;molecular hydrogen
CID 159191136
1-(4-methoxyphenyl)-N-[6-[4-[(methylsulfanylamino)methyl]phenyl]-2-pyridinyl]cyclohexane-1-carboxamide
CID 59344855
N-[6-[4-[2-[dihydroxy(methyl)-λ4-sulfanyl]ethyl]phenyl]-2-pyridinyl]-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 159350527
N-[6-[4-[dihydroxy-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-λ4-sulfanyl]phenyl]-2-pyridinyl]-1-quinoxalin-6-ylcyclopropane-1-carboxamide
CID 123276067
(2R)-N-[4-[6-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-pyridinyl]phenyl]sulfonyl-1-hydroxypentan-2-amine oxide
CID 163876937
1-(1,3-benzodioxol-5-yl)-N-[6-[4-[[(2R)-1-hydroxypentan-2-yl]sulfamoyl]phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 59344860

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[2-(hydroxymethyl)pyrazolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[6-[4-[2-(hydroxymethyl)pyrazolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide (CID 129051860) is N-[6-[4-[2-(hydroxymethyl)pyrazolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[6-[4-[2-(hydroxymethyl)pyrazolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[6-[4-[2-(hydroxymethyl)pyrazolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide is COc1cccc(C2(C(=O)Nc3cccc(-c4ccc(S(=O)(=O)N5CCCN5CO)cc4)n3)CC2)c1.
What is the InChIKey of N-[6-[4-[2-(hydroxymethyl)pyrazolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide?
The InChIKey is XNBDOIIWDPJAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5S/c1-35-21-6-2-5-20(17-21)26(13-14-26)25(32)28-24-8-3-7-23(27-24)19-9-11-22(12-10-19)36(33,34)30-16-4-15-29(30)18-31/h2-3,5-12,17,31H,4,13-16,18H2,1H3,(H,27,28,32).
What are the key properties of N-[6-[4-[2-(hydroxymethyl)pyrazolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide?
N-[6-[4-[2-(hydroxymethyl)pyrazolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide has a molecular weight of 508.60 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[2-(hydroxymethyl)pyrazolidin-1-yl]sulfonylphenyl]-2-pyridinyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 129051860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).