(3R)-3-[2-(3-chloro-4-methylsulfonylphenyl)-2-[5-[5-(hydroxymethyl)-2-pyridinyl]-1H-pyrrol-2-yl]ethyl]cyclopentan-1-one

C24H25ClN2O4S — CID 59331257

IUPAC(3R)-3-[2-(3-chloro-4-methylsulfonylphenyl)-2-[5-[5-(hydroxymethyl)-2-pyridinyl]-1H-pyrrol-2-yl]ethyl]cyclopentan-1-one
SMILESCS(=O)(=O)c1ccc(C(C[C@H]2CCC(=O)C2)c2ccc(-c3ccc(CO)cn3)[nH]2)cc1Cl
InChIInChI=1S/C24H25ClN2O4S/c1-32(30,31)24-9-4-17(12-20(24)25)19(11-15-2-5-18(29)10-15)21-7-8-23(27-21)22-6-3-16(14-28)13-26-22/h3-4,6-9,12-13,15,19,27-28H,2,5,10-11,14H2,1H3/t15-,19?/m0/s1
InChIKeyWKORFTJOURSSQL-FUKCDUGKSA-N
MW472.99 g/mol
LogP4.52
Rot. Bonds7

About (3R)-3-[2-(3-chloro-4-methylsulfonylphenyl)-2-[5-[5-(hydroxymethyl)-2-pyridinyl]-1H-pyrrol-2-yl]ethyl]cyclopentan-1-one

(3R)-3-[2-(3-chloro-4-methylsulfonylphenyl)-2-[5-[5-(hydroxymethyl)-2-pyridinyl]-1H-pyrrol-2-yl]ethyl]cyclopentan-1-one (PubChem CID 59331257) has the molecular formula C24H25ClN2O4S and a molecular weight of 472.99 g/mol. Its IUPAC name is (3R)-3-[2-(3-chloro-4-methylsulfonylphenyl)-2-[5-[5-(hydroxymethyl)-2-pyridinyl]-1H-pyrrol-2-yl]ethyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3R)-3-[2-(3-chloro-4-methylsulfonylphenyl)-2-[5-[5-(hydroxymethyl)-2-pyridinyl]-1H-pyrrol-2-yl]ethyl]cyclopentan-1-one
PubChem CID59331257
Molecular FormulaC24H25ClN2O4S
Molecular Weight472.99 g/mol
Exact Mass472.12
IUPAC Name(3R)-3-[2-(3-chloro-4-methylsulfonylphenyl)-2-[5-[5-(hydroxymethyl)-2-pyridinyl]-1H-pyrrol-2-yl]ethyl]cyclopentan-1-one
SMILESCS(=O)(=O)c1ccc(C(C[C@H]2CCC(=O)C2)c2ccc(-c3ccc(CO)cn3)[nH]2)cc1Cl
InChIInChI=1S/C24H25ClN2O4S/c1-32(30,31)24-9-4-17(12-20(24)25)19(11-15-2-5-18(29)10-15)21-7-8-23(27-21)22-6-3-16(14-28)13-26-22/h3-4,6-9,12-13,15,19,27-28H,2,5,10-11,14H2,1H3/t15-,19?/m0/s1
InChIKeyWKORFTJOURSSQL-FUKCDUGKSA-N
XLogP4.52
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.99
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(3-chloro-4-methylsulfonylphenyl)-2-[5-[5-(hydroxymethyl)-2-pyridinyl]-1H-pyrrol-2-yl]ethyl]cyclopentan-1-one?
The IUPAC name of (3R)-3-[2-(3-chloro-4-methylsulfonylphenyl)-2-[5-[5-(hydroxymethyl)-2-pyridinyl]-1H-pyrrol-2-yl]ethyl]cyclopentan-1-one (CID 59331257) is (3R)-3-[2-(3-chloro-4-methylsulfonylphenyl)-2-[5-[5-(hydroxymethyl)-2-pyridinyl]-1H-pyrrol-2-yl]ethyl]cyclopentan-1-one.
What is the SMILES notation for (3R)-3-[2-(3-chloro-4-methylsulfonylphenyl)-2-[5-[5-(hydroxymethyl)-2-pyridinyl]-1H-pyrrol-2-yl]ethyl]cyclopentan-1-one?
The canonical SMILES for (3R)-3-[2-(3-chloro-4-methylsulfonylphenyl)-2-[5-[5-(hydroxymethyl)-2-pyridinyl]-1H-pyrrol-2-yl]ethyl]cyclopentan-1-one is CS(=O)(=O)c1ccc(C(C[C@H]2CCC(=O)C2)c2ccc(-c3ccc(CO)cn3)[nH]2)cc1Cl.
What is the InChIKey of (3R)-3-[2-(3-chloro-4-methylsulfonylphenyl)-2-[5-[5-(hydroxymethyl)-2-pyridinyl]-1H-pyrrol-2-yl]ethyl]cyclopentan-1-one?
The InChIKey is WKORFTJOURSSQL-FUKCDUGKSA-N. The full InChI is InChI=1S/C24H25ClN2O4S/c1-32(30,31)24-9-4-17(12-20(24)25)19(11-15-2-5-18(29)10-15)21-7-8-23(27-21)22-6-3-16(14-28)13-26-22/h3-4,6-9,12-13,15,19,27-28H,2,5,10-11,14H2,1H3/t15-,19?/m0/s1.
What are the key properties of (3R)-3-[2-(3-chloro-4-methylsulfonylphenyl)-2-[5-[5-(hydroxymethyl)-2-pyridinyl]-1H-pyrrol-2-yl]ethyl]cyclopentan-1-one?
(3R)-3-[2-(3-chloro-4-methylsulfonylphenyl)-2-[5-[5-(hydroxymethyl)-2-pyridinyl]-1H-pyrrol-2-yl]ethyl]cyclopentan-1-one has a molecular weight of 472.99 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(3-chloro-4-methylsulfonylphenyl)-2-[5-[5-(hydroxymethyl)-2-pyridinyl]-1H-pyrrol-2-yl]ethyl]cyclopentan-1-one is sourced from PubChem (CID 59331257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).