trans-(1R,3R)-3-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentan-1-amine

C23H29N5O2S — CID 139415753

IUPACtrans-(1R,3R)-3-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentan-1-amine
SMILESCS(=O)(=O)c1ccc(N2CCN(c3ccc4ccn([C@@H]5CC[C@@H](N)C5)c4n3)CC2)cc1
InChIInChI=1S/C23H29N5O2S/c1-31(29,30)21-7-5-19(6-8-21)26-12-14-27(15-13-26)22-9-2-17-10-11-28(23(17)25-22)20-4-3-18(24)16-20/h2,5-11,18,20H,3-4,12-16,24H2,1H3/t18-,20-/m1/s1
InChIKeyWGINJZOLQKJTLT-UYAOXDASSA-N
MW439.59 g/mol
LogP2.82
Rot. Bonds4

About trans-(1R,3R)-3-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentan-1-amine

trans-(1R,3R)-3-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentan-1-amine (PubChem CID 139415753) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is trans-(1R,3R)-3-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentan-1-amine.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentan-1-amine
PubChem CID139415753
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC Nametrans-(1R,3R)-3-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentan-1-amine
SMILESCS(=O)(=O)c1ccc(N2CCN(c3ccc4ccn([C@@H]5CC[C@@H](N)C5)c4n3)CC2)cc1
InChIInChI=1S/C23H29N5O2S/c1-31(29,30)21-7-5-19(6-8-21)26-12-14-27(15-13-26)22-9-2-17-10-11-28(23(17)25-22)20-4-3-18(24)16-20/h2,5-11,18,20H,3-4,12-16,24H2,1H3/t18-,20-/m1/s1
InChIKeyWGINJZOLQKJTLT-UYAOXDASSA-N
XLogP2.82
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]-1-piperazin-1-ylethanone
CID 139410933
N,N-dimethyl-1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 139410928
[1-[3-(methylamino)cyclobutyl]-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone
CID 139415993
trans-(1R,3R)-3-[2-(4-methylsulfonylphenyl)imidazol-1-yl]cyclohexan-1-amine
CID 154566008
4-(4-methylsulfonylphenyl)piperazine-1-carbaldehyde
CID 142680659
1-(4-methylsulfonylphenyl)-4-pyrrolidin-1-ylazepane
CID 136529901
1-(3,4-dimethylphenyl)-4-(4-methylsulfonylphenyl)piperazine
CID 133451865
4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid
CID 141113101
1-[2-amino-6-(4-methylsulfonylphenyl)pyrimidin-4-yl]piperidin-4-ol
CID 141280230
N-methyl-1-(4-methylsulfonylphenyl)piperidin-3-amine
CID 62546364
4-(4-methylsulfonylpiperidin-1-yl)aniline
CID 152771530
1-(2-bromoethyl)-4-(4-methylsulfonylphenyl)piperazine
CID 80672677

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentan-1-amine?
The IUPAC name of trans-(1R,3R)-3-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentan-1-amine (CID 139415753) is trans-(1R,3R)-3-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentan-1-amine.
What is the SMILES notation for trans-(1R,3R)-3-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentan-1-amine?
The canonical SMILES for trans-(1R,3R)-3-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentan-1-amine is CS(=O)(=O)c1ccc(N2CCN(c3ccc4ccn([C@@H]5CC[C@@H](N)C5)c4n3)CC2)cc1.
What is the InChIKey of trans-(1R,3R)-3-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentan-1-amine?
The InChIKey is WGINJZOLQKJTLT-UYAOXDASSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-31(29,30)21-7-5-19(6-8-21)26-12-14-27(15-13-26)22-9-2-17-10-11-28(23(17)25-22)20-4-3-18(24)16-20/h2,5-11,18,20H,3-4,12-16,24H2,1H3/t18-,20-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentan-1-amine?
trans-(1R,3R)-3-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentan-1-amine has a molecular weight of 439.59 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentan-1-amine is sourced from PubChem (CID 139415753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).