1-[6-[5-[2-cyclopentyl-1-(5-methylsulfonyl-2-pyridinyl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]ethane-1,2-diol

C24H29N3O4S — CID 59331304

IUPAC1-[6-[5-[2-cyclopentyl-1-(5-methylsulfonyl-2-pyridinyl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]ethane-1,2-diol
SMILESCS(=O)(=O)c1ccc(C(CC2CCCC2)c2ccc(-c3ccc(C(O)CO)cn3)[nH]2)nc1
InChIInChI=1S/C24H29N3O4S/c1-32(30,31)18-7-9-20(26-14-18)19(12-16-4-2-3-5-16)21-10-11-23(27-21)22-8-6-17(13-25-22)24(29)15-28/h6-11,13-14,16,19,24,27-29H,2-5,12,15H2,1H3
InChIKeyNYVXDVPTCLVDLG-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.61
Rot. Bonds8

About 1-[6-[5-[2-cyclopentyl-1-(5-methylsulfonyl-2-pyridinyl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]ethane-1,2-diol

1-[6-[5-[2-cyclopentyl-1-(5-methylsulfonyl-2-pyridinyl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]ethane-1,2-diol (PubChem CID 59331304) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 1-[6-[5-[2-cyclopentyl-1-(5-methylsulfonyl-2-pyridinyl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[6-[5-[2-cyclopentyl-1-(5-methylsulfonyl-2-pyridinyl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]ethane-1,2-diol
PubChem CID59331304
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name1-[6-[5-[2-cyclopentyl-1-(5-methylsulfonyl-2-pyridinyl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]ethane-1,2-diol
SMILESCS(=O)(=O)c1ccc(C(CC2CCCC2)c2ccc(-c3ccc(C(O)CO)cn3)[nH]2)nc1
InChIInChI=1S/C24H29N3O4S/c1-32(30,31)18-7-9-20(26-14-18)19(12-16-4-2-3-5-16)21-10-11-23(27-21)22-8-6-17(13-25-22)24(29)15-28/h6-11,13-14,16,19,24,27-29H,2-5,12,15H2,1H3
InChIKeyNYVXDVPTCLVDLG-UHFFFAOYSA-N
XLogP3.61
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrol-2-yl]-1-methylimidazole
CID 59331505
5-chloro-2-[5-[1-(5-methylsulfonyl-2-pyridinyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3-thiazole
CID 59331557
2-[5-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine
CID 59331433
5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylic acid
CID 59331360
6-[5-[1-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]pyridine-3-carboxylic acid
CID 59331614
(3R)-3-[2-(3-chloro-4-methylsulfonylphenyl)-2-[5-[5-(hydroxymethyl)-2-pyridinyl]-1H-pyrrol-2-yl]ethyl]cyclopentan-1-one
CID 59331257
ethyl 5-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 59331259
cyclopentyl-(4-methylsulfonylphenyl)methanol
CID 115840633
3-cyclopentyl-N-[4-(1,2-dihydroxyethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide
CID 87642611
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
1-[2-[2-cyclopentyl-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(dimethylamino)propan-2-one
CID 58305242
1-(6-propan-2-yl-3-pyridinyl)ethane-1,2-diol
CID 121261456

Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-[2-cyclopentyl-1-(5-methylsulfonyl-2-pyridinyl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]ethane-1,2-diol?
The IUPAC name of 1-[6-[5-[2-cyclopentyl-1-(5-methylsulfonyl-2-pyridinyl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]ethane-1,2-diol (CID 59331304) is 1-[6-[5-[2-cyclopentyl-1-(5-methylsulfonyl-2-pyridinyl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]ethane-1,2-diol.
What is the SMILES notation for 1-[6-[5-[2-cyclopentyl-1-(5-methylsulfonyl-2-pyridinyl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]ethane-1,2-diol?
The canonical SMILES for 1-[6-[5-[2-cyclopentyl-1-(5-methylsulfonyl-2-pyridinyl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]ethane-1,2-diol is CS(=O)(=O)c1ccc(C(CC2CCCC2)c2ccc(-c3ccc(C(O)CO)cn3)[nH]2)nc1.
What is the InChIKey of 1-[6-[5-[2-cyclopentyl-1-(5-methylsulfonyl-2-pyridinyl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]ethane-1,2-diol?
The InChIKey is NYVXDVPTCLVDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-32(30,31)18-7-9-20(26-14-18)19(12-16-4-2-3-5-16)21-10-11-23(27-21)22-8-6-17(13-25-22)24(29)15-28/h6-11,13-14,16,19,24,27-29H,2-5,12,15H2,1H3.
What are the key properties of 1-[6-[5-[2-cyclopentyl-1-(5-methylsulfonyl-2-pyridinyl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]ethane-1,2-diol?
1-[6-[5-[2-cyclopentyl-1-(5-methylsulfonyl-2-pyridinyl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]ethane-1,2-diol has a molecular weight of 455.58 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-[2-cyclopentyl-1-(5-methylsulfonyl-2-pyridinyl)ethyl]-1H-pyrrol-2-yl]-3-pyridinyl]ethane-1,2-diol is sourced from PubChem (CID 59331304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).