[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-yl]methanol

C16H19N5O3S — CID 128969076

IUPAC[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-yl]methanol
SMILESCn1cc([C@@H]2CN(S(=O)(=O)c3c[nH]c4ncccc34)C[C@H]2CO)cn1
InChIInChI=1S/C16H19N5O3S/c1-20-7-11(5-19-20)14-9-21(8-12(14)10-22)25(23,24)15-6-18-16-13(15)3-2-4-17-16/h2-7,12,14,22H,8-10H2,1H3,(H,17,18)/t12-,14-/m0/s1
InChIKeyJEMRNIUTQMRSSS-JSGCOSHPSA-N
MW361.43 g/mol
LogP0.69
Rot. Bonds4

About [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-yl]methanol

[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-yl]methanol (PubChem CID 128969076) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-yl]methanol
PubChem CID128969076
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Name[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-yl]methanol
SMILESCn1cc([C@@H]2CN(S(=O)(=O)c3c[nH]c4ncccc34)C[C@H]2CO)cn1
InChIInChI=1S/C16H19N5O3S/c1-20-7-11(5-19-20)14-9-21(8-12(14)10-22)25(23,24)15-6-18-16-13(15)3-2-4-17-16/h2-7,12,14,22H,8-10H2,1H3,(H,17,18)/t12-,14-/m0/s1
InChIKeyJEMRNIUTQMRSSS-JSGCOSHPSA-N
XLogP0.69
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylsulfonyl)-1H-pyrrolo[2,3-b]pyridine
CID 66212008
[1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-yl]methanol
CID 62370984
3-(3,5-dimethylpiperazin-1-yl)sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 63874430
5-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 129003128
[(3S,4R)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
CID 129003242
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-ol
CID 55132702
5-methyl-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidin-3-amine
CID 79993772
1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63030810
[(3S,4R)-1-butylsulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
CID 128996429
3-methyl-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperidin-4-amine
CID 79867718
3-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 47067815
3-(2,6-dimethylpiperazin-1-yl)sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 63909044

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-yl]methanol (CID 128969076) is [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-yl]methanol is Cn1cc([C@@H]2CN(S(=O)(=O)c3c[nH]c4ncccc34)C[C@H]2CO)cn1.
What is the InChIKey of [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-yl]methanol?
The InChIKey is JEMRNIUTQMRSSS-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-20-7-11(5-19-20)14-9-21(8-12(14)10-22)25(23,24)15-6-18-16-13(15)3-2-4-17-16/h2-7,12,14,22H,8-10H2,1H3,(H,17,18)/t12-,14-/m0/s1.
What are the key properties of [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-yl]methanol?
[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-yl]methanol has a molecular weight of 361.43 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 128969076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).