1-[4-[[6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]ethanone

C32H40N4O4S — CID 25107074

IUPAC1-[4-[[6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(-c3ccc(C(CC4CCOCC4)c4ccc(S(=O)(=O)C5CC5)cc4)[nH]3)nc2)CC1
InChIInChI=1S/C32H40N4O4S/c1-23(37)36-16-14-35(15-17-36)22-25-2-9-31(33-21-25)32-11-10-30(34-32)29(20-24-12-18-40-19-13-24)26-3-5-27(6-4-26)41(38,39)28-7-8-28/h2-6,9-11,21,24,28-29,34H,7-8,12-20,22H2,1H3
InChIKeyNHMLBBOBCLPSFH-UHFFFAOYSA-N
MW576.76 g/mol
LogP4.63
Rot. Bonds9

About 1-[4-[[6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]ethanone

1-[4-[[6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]ethanone (PubChem CID 25107074) has the molecular formula C32H40N4O4S and a molecular weight of 576.76 g/mol. Its IUPAC name is 1-[4-[[6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]ethanone
PubChem CID25107074
Molecular FormulaC32H40N4O4S
Molecular Weight576.76 g/mol
Exact Mass576.28
IUPAC Name1-[4-[[6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(-c3ccc(C(CC4CCOCC4)c4ccc(S(=O)(=O)C5CC5)cc4)[nH]3)nc2)CC1
InChIInChI=1S/C32H40N4O4S/c1-23(37)36-16-14-35(15-17-36)22-25-2-9-31(33-21-25)32-11-10-30(34-32)29(20-24-12-18-40-19-13-24)26-3-5-27(6-4-26)41(38,39)28-7-8-28/h2-6,9-11,21,24,28-29,34H,7-8,12-20,22H2,1H3
InChIKeyNHMLBBOBCLPSFH-UHFFFAOYSA-N
XLogP4.63
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.76
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine-3-carboxylic acid
CID 59331614
5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrole-2-carboxylic acid
CID 59331501
2-[5-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine
CID 59331433
2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-thiazole
CID 59331223
2-[2-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazol-5-yl]-3-methoxybutan-2-ol
CID 70916780
tert-butyl-[1-[6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-3-methyl-1H-pyrrol-2-yl]-3-pyridinyl]ethoxy]-dimethylsilane
CID 59331595
(2R)-2-(4-cyclopropylsulfonylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 24906075
2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid
CID 21093929
2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)-N-pyrazin-2-ylpropanamide
CID 21093931
(2R)-2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)-N-(1,2-oxazol-3-yl)propanamide
CID 58860827
2-(4-cyclopropylsulfonylphenyl)-N-methoxy-N-methyl-3-(oxan-4-yl)propanamide
CID 59331597
1-[4-[[4-[1-(oxolan-3-yl)ethylamino]phenyl]methyl]piperazin-1-yl]ethanone
CID 119050603

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]ethanone (CID 25107074) is 1-[4-[[6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2ccc(-c3ccc(C(CC4CCOCC4)c4ccc(S(=O)(=O)C5CC5)cc4)[nH]3)nc2)CC1.
What is the InChIKey of 1-[4-[[6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is NHMLBBOBCLPSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O4S/c1-23(37)36-16-14-35(15-17-36)22-25-2-9-31(33-21-25)32-11-10-30(34-32)29(20-24-12-18-40-19-13-24)26-3-5-27(6-4-26)41(38,39)28-7-8-28/h2-6,9-11,21,24,28-29,34H,7-8,12-20,22H2,1H3.
What are the key properties of 1-[4-[[6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]ethanone?
1-[4-[[6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 576.76 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 25107074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).