(3aS,6aR)-2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C15H16ClN3O4S — CID 122070644

IUPAC(3aS,6aR)-2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(S(=O)(=O)c1c[nH]c3nccc(Cl)c13)C2
InChIInChI=1S/C15H16ClN3O4S/c16-10-3-5-17-13-12(10)11(6-18-13)24(22,23)19-7-9-2-1-4-15(9,8-19)14(20)21/h3,5-6,9H,1-2,4,7-8H2,(H,17,18)(H,20,21)/t9-,15+/m0/s1
InChIKeyOSUGPGQFUQMYHY-BJOHPYRUSA-N
MW369.83 g/mol
LogP2.09
Rot. Bonds3

About (3aS,6aR)-2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122070644) has the molecular formula C15H16ClN3O4S and a molecular weight of 369.83 g/mol. Its IUPAC name is (3aS,6aR)-2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122070644
Molecular FormulaC15H16ClN3O4S
Molecular Weight369.83 g/mol
Exact Mass369.06
IUPAC Name(3aS,6aR)-2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(S(=O)(=O)c1c[nH]c3nccc(Cl)c13)C2
InChIInChI=1S/C15H16ClN3O4S/c16-10-3-5-17-13-12(10)11(6-18-13)24(22,23)19-7-9-2-1-4-15(9,8-19)14(20)21/h3,5-6,9H,1-2,4,7-8H2,(H,17,18)(H,20,21)/t9-,15+/m0/s1
InChIKeyOSUGPGQFUQMYHY-BJOHPYRUSA-N
XLogP2.09
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679300
(3aS,6aR)-2-(5-chloro-2-fluorophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070881
(3aS,6aR)-2-[(2-amino-5-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679605
(3aS,6aR)-2-(3-chlorothiophen-2-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070931
(3aS,6aR)-2-(2,5-dimethylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679523
[1-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-4-(trifluoromethyl)piperidin-4-yl]methanol
CID 166255338
(3aS,6aR)-2-(2,6-dichloro-4-fluorophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070790
(3aS,6aR)-2-(2-bromo-5-fluorophenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679415
(3aS,6aR)-2-[(5-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679318
(3aS,6aR)-2-(3-bromo-2-methylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679610
(3aS,6aR)-2-(3-chloro-4-methoxycarbonylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679435
(3aS,6aR)-2-quinolin-6-ylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679416

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122070644) is (3aS,6aR)-2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(O)[C@@]12CCC[C@H]1CN(S(=O)(=O)c1c[nH]c3nccc(Cl)c13)C2.
What is the InChIKey of (3aS,6aR)-2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is OSUGPGQFUQMYHY-BJOHPYRUSA-N. The full InChI is InChI=1S/C15H16ClN3O4S/c16-10-3-5-17-13-12(10)11(6-18-13)24(22,23)19-7-9-2-1-4-15(9,8-19)14(20)21/h3,5-6,9H,1-2,4,7-8H2,(H,17,18)(H,20,21)/t9-,15+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 369.83 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122070644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).