[(1S,2R)-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclopentyl]carbamic acid

C20H23N5O5S — CID 67238725

IUPAC[(1S,2R)-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclopentyl]carbamic acid
SMILESCS(=O)(=O)c1cccc(Nc2nc(N[C@@H]3CCC[C@@H]3NC(=O)O)cc3c2C(=O)NC3)c1
InChIInChI=1S/C20H23N5O5S/c1-31(29,30)13-5-2-4-12(9-13)22-18-17-11(10-21-19(17)26)8-16(25-18)23-14-6-3-7-15(14)24-20(27)28/h2,4-5,8-9,14-15,24H,3,6-7,10H2,1H3,(H,21,26)(H,27,28)(H2,22,23,25)/t14-,15+/m1/s1
InChIKeyYDBZPVXBMRQWPI-CABCVRRESA-N
MW445.50 g/mol
LogP2.07
Rot. Bonds6

About [(1S,2R)-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclopentyl]carbamic acid

[(1S,2R)-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclopentyl]carbamic acid (PubChem CID 67238725) has the molecular formula C20H23N5O5S and a molecular weight of 445.50 g/mol. Its IUPAC name is [(1S,2R)-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclopentyl]carbamic acid.

Molecular Properties

Compound Name[(1S,2R)-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclopentyl]carbamic acid
PubChem CID67238725
Molecular FormulaC20H23N5O5S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC Name[(1S,2R)-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclopentyl]carbamic acid
SMILESCS(=O)(=O)c1cccc(Nc2nc(N[C@@H]3CCC[C@@H]3NC(=O)O)cc3c2C(=O)NC3)c1
InChIInChI=1S/C20H23N5O5S/c1-31(29,30)13-5-2-4-12(9-13)22-18-17-11(10-21-19(17)26)8-16(25-18)23-14-6-3-7-15(14)24-20(27)28/h2,4-5,8-9,14-15,24H,3,6-7,10H2,1H3,(H,21,26)(H,27,28)(H2,22,23,25)/t14-,15+/m1/s1
InChIKeyYDBZPVXBMRQWPI-CABCVRRESA-N
XLogP2.07
TPSA149.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclopentyl]carbamic acid?
The IUPAC name of [(1S,2R)-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclopentyl]carbamic acid (CID 67238725) is [(1S,2R)-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclopentyl]carbamic acid.
What is the SMILES notation for [(1S,2R)-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclopentyl]carbamic acid?
The canonical SMILES for [(1S,2R)-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclopentyl]carbamic acid is CS(=O)(=O)c1cccc(Nc2nc(N[C@@H]3CCC[C@@H]3NC(=O)O)cc3c2C(=O)NC3)c1.
What is the InChIKey of [(1S,2R)-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclopentyl]carbamic acid?
The InChIKey is YDBZPVXBMRQWPI-CABCVRRESA-N. The full InChI is InChI=1S/C20H23N5O5S/c1-31(29,30)13-5-2-4-12(9-13)22-18-17-11(10-21-19(17)26)8-16(25-18)23-14-6-3-7-15(14)24-20(27)28/h2,4-5,8-9,14-15,24H,3,6-7,10H2,1H3,(H,21,26)(H,27,28)(H2,22,23,25)/t14-,15+/m1/s1.
What are the key properties of [(1S,2R)-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclopentyl]carbamic acid?
[(1S,2R)-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclopentyl]carbamic acid has a molecular weight of 445.50 g/mol, XLogP of 2.07, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[[4-(3-methylsulfonylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]amino]cyclopentyl]carbamic acid is sourced from PubChem (CID 67238725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).