4-[benzenesulfonyl(methyl)amino]-N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide

C38H39FN10O4S — CID 159199956

IUPAC4-[benzenesulfonyl(methyl)amino]-N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide
SMILESCN(c1ccc(C(=O)N[C@@H]2CCN(C#N)C2)c(F)c1)S(=O)(=O)c1ccccc1.Cn1cc(-c2ccc3cc(C(=O)N[C@@H]4CCN(C#N)C4)n(C)c3c2)cn1
InChIInChI=1S/C19H19FN4O3S.C19H20N6O/c1-23(28(26,27)16-5-3-2-4-6-16)15-7-8-17(18(20)11-15)19(25)22-14-9-10-24(12-14)13-21;1-23-10-15(9-21-23)13-3-4-14-8-18(24(2)17(14)7-13)19(26)22-16-5-6-25(11-16)12-20/h2-8,11,14H,9-10,12H2,1H3,(H,22,25);3-4,7-10,16H,5-6,11H2,1-2H3,(H,22,26)/t14-;16-/m11/s1
InChIKeyKPDUSLAYBSELDI-RYMUEACVSA-N
MW750.86 g/mol
LogP3.80
Rot. Bonds8

About 4-[benzenesulfonyl(methyl)amino]-N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide

4-[benzenesulfonyl(methyl)amino]-N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide (PubChem CID 159199956) has the molecular formula C38H39FN10O4S and a molecular weight of 750.86 g/mol. Its IUPAC name is 4-[benzenesulfonyl(methyl)amino]-N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide.

Molecular Properties

Compound Name4-[benzenesulfonyl(methyl)amino]-N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide
PubChem CID159199956
Molecular FormulaC38H39FN10O4S
Molecular Weight750.86 g/mol
Exact Mass750.29
IUPAC Name4-[benzenesulfonyl(methyl)amino]-N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide
SMILESCN(c1ccc(C(=O)N[C@@H]2CCN(C#N)C2)c(F)c1)S(=O)(=O)c1ccccc1.Cn1cc(-c2ccc3cc(C(=O)N[C@@H]4CCN(C#N)C4)n(C)c3c2)cn1
InChIInChI=1S/C19H19FN4O3S.C19H20N6O/c1-23(28(26,27)16-5-3-2-4-6-16)15-7-8-17(18(20)11-15)19(25)22-14-9-10-24(12-14)13-21;1-23-10-15(9-21-23)13-3-4-14-8-18(24(2)17(14)7-13)19(26)22-16-5-6-25(11-16)12-20/h2-8,11,14H,9-10,12H2,1H3,(H,22,25);3-4,7-10,16H,5-6,11H2,1-2H3,(H,22,26)/t14-;16-/m11/s1
InChIKeyKPDUSLAYBSELDI-RYMUEACVSA-N
XLogP3.80
TPSA172.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.86
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide?
The IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide (CID 159199956) is 4-[benzenesulfonyl(methyl)amino]-N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide.
What is the SMILES notation for 4-[benzenesulfonyl(methyl)amino]-N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide?
The canonical SMILES for 4-[benzenesulfonyl(methyl)amino]-N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide is CN(c1ccc(C(=O)N[C@@H]2CCN(C#N)C2)c(F)c1)S(=O)(=O)c1ccccc1.Cn1cc(-c2ccc3cc(C(=O)N[C@@H]4CCN(C#N)C4)n(C)c3c2)cn1.
What is the InChIKey of 4-[benzenesulfonyl(methyl)amino]-N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide?
The InChIKey is KPDUSLAYBSELDI-RYMUEACVSA-N. The full InChI is InChI=1S/C19H19FN4O3S.C19H20N6O/c1-23(28(26,27)16-5-3-2-4-6-16)15-7-8-17(18(20)11-15)19(25)22-14-9-10-24(12-14)13-21;1-23-10-15(9-21-23)13-3-4-14-8-18(24(2)17(14)7-13)19(26)22-16-5-6-25(11-16)12-20/h2-8,11,14H,9-10,12H2,1H3,(H,22,25);3-4,7-10,16H,5-6,11H2,1-2H3,(H,22,26)/t14-;16-/m11/s1.
What are the key properties of 4-[benzenesulfonyl(methyl)amino]-N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide?
4-[benzenesulfonyl(methyl)amino]-N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide has a molecular weight of 750.86 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzenesulfonyl(methyl)amino]-N-[(3R)-1-cyanopyrrolidin-3-yl]-2-fluorobenzamide;N-[(3R)-1-cyanopyrrolidin-3-yl]-1-methyl-6-(1-methylpyrazol-4-yl)indole-2-carboxamide is sourced from PubChem (CID 159199956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).