N-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide

C30H30FN7O4S — CID 126654095

IUPACN-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2CCNS(=O)(=O)c2ccccc2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C30H30FN7O4S/c1-19-12-28-32-15-22(16-38(28)34-19)21-8-9-27-26(13-21)30(20(2)39)35-37(27)18-29(40)36-17-23(31)14-24(36)10-11-33-43(41,42)25-6-4-3-5-7-25/h3-9,12-13,15-16,23-24,33H,10-11,14,17-18H2,1-2H3/t23-,24-/m1/s1
InChIKeyXWDMQWVVQRJLDZ-DNQXCXABSA-N
MW603.68 g/mol
LogP3.56
Rot. Bonds9

About N-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide

N-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide (PubChem CID 126654095) has the molecular formula C30H30FN7O4S and a molecular weight of 603.68 g/mol. Its IUPAC name is N-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide
PubChem CID126654095
Molecular FormulaC30H30FN7O4S
Molecular Weight603.68 g/mol
Exact Mass603.21
IUPAC NameN-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2CCNS(=O)(=O)c2ccccc2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C30H30FN7O4S/c1-19-12-28-32-15-22(16-38(28)34-19)21-8-9-27-26(13-21)30(20(2)39)35-37(27)18-29(40)36-17-23(31)14-24(36)10-11-33-43(41,42)25-6-4-3-5-7-25/h3-9,12-13,15-16,23-24,33H,10-11,14,17-18H2,1-2H3/t23-,24-/m1/s1
InChIKeyXWDMQWVVQRJLDZ-DNQXCXABSA-N
XLogP3.56
TPSA131.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.68
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide with MolForge

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Related Compounds

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CID 140311614
5-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(1S)-1-(3-fluorophenyl)ethyl]-1-methylindole-3-carboxamide
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N-[(1S)-1-(3-fluorophenyl)ethyl]-1-methyl-5-[2-[[(2R)-pyrrolidine-2-carbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]indole-3-carboxamide
CID 169552007
N-[6-[3-[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]-1-methylindol-5-yl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
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CID 91800613
N-[4-methyl-3-(6-pyridin-3-ylimidazo[1,2-b]pyrazol-1-yl)phenyl]-3-sulfamoyl-5-(trifluoromethyl)benzamide
CID 89699949
3-methyl-N-[4-methyl-3-(6-pyridin-3-ylimidazo[2,1-e]pyrazol-1-yl)phenyl]-5-sulfamoylbenzamide
CID 89699962
1-(2-((2S,4R)-2-(3,3-dimethylcyclohexylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-(pyrimidin-2-ylethynyl)-1H-indazole-3-carboxamide
CID 118322898
1-(2-((2S,4R)-2-(6-(1H-pyrazol-4-yl)pyridin-2-ylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-(pyrimidin-2-ylethynyl)-1H-indazole-3-carboxamide
CID 118322929

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide (CID 126654095) is N-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2CCNS(=O)(=O)c2ccccc2)c2ccc(-c3cnc4cc(C)nn4c3)cc12.
What is the InChIKey of N-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide?
The InChIKey is XWDMQWVVQRJLDZ-DNQXCXABSA-N. The full InChI is InChI=1S/C30H30FN7O4S/c1-19-12-28-32-15-22(16-38(28)34-19)21-8-9-27-26(13-21)30(20(2)39)35-37(27)18-29(40)36-17-23(31)14-24(36)10-11-33-43(41,42)25-6-4-3-5-7-25/h3-9,12-13,15-16,23-24,33H,10-11,14,17-18H2,1-2H3/t23-,24-/m1/s1.
What are the key properties of N-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide?
N-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide has a molecular weight of 603.68 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 126654095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).