(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide

C31H29FN6O5S — CID 138626370

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCS(=O)(=O)c2ccccc2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C31H29FN6O5S/c1-19-10-29-33-13-22(14-38(29)35-19)21-8-9-27-25(11-21)26(20(2)39)16-36(27)17-30(40)37-15-23(32)12-28(37)31(41)34-18-44(42,43)24-6-4-3-5-7-24/h3-11,13-14,16,23,28H,12,15,17-18H2,1-2H3,(H,34,41)/t23-,28+/m1/s1
InChIKeyXZZVSRXIAOSTDJ-LXFBAYGMSA-N
MW616.68 g/mol
LogP3.35
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 138626370) has the molecular formula C31H29FN6O5S and a molecular weight of 616.68 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID138626370
Molecular FormulaC31H29FN6O5S
Molecular Weight616.68 g/mol
Exact Mass616.19
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCS(=O)(=O)c2ccccc2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C31H29FN6O5S/c1-19-10-29-33-13-22(14-38(29)35-19)21-8-9-27-25(11-21)26(20(2)39)16-36(27)17-30(40)37-15-23(32)12-28(37)31(41)34-18-44(42,43)24-6-4-3-5-7-24/h3-11,13-14,16,23,28H,12,15,17-18H2,1-2H3,(H,34,41)/t23-,28+/m1/s1
InChIKeyXZZVSRXIAOSTDJ-LXFBAYGMSA-N
XLogP3.35
TPSA135.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.68
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 156837438
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-benzyl-4-fluoropyrrolidine-2-carboxamide
CID 126654091
(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindol-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126643446
(2S,4R)-1-[2-[3-acetyl-5-[2-(2-methylpyrimidin-5-yl)ethynyl]indol-1-yl]acetyl]-4-fluoro-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 126623291
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 126654072
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 126642906
(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoro-N-(6-methylpyrazin-2-yl)pyrrolidine-2-carboxamide
CID 144912301
methyl 5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]pyrimidine-2-carboxylate
CID 169052584
(2S,4R)-1-[2-(3-acetyl-5-pyridin-3-ylindol-1-yl)acetyl]-N-(6-chloro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 161131415
3-acetyl-1-[2-[(2S,4R)-2-(benzylcarbamoyl)-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylsulfonylindole-5-carboxamide
CID 126617575
9H-fluoren-9-ylmethyl N-[[4-[[(4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]phenyl]methyl]carbamate
CID 146238422
1-[2-[3-acetyl-7-methyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-4-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
CID 168939109

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide (CID 138626370) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCS(=O)(=O)c2ccccc2)c2ccc(-c3cnc4cc(C)nn4c3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is XZZVSRXIAOSTDJ-LXFBAYGMSA-N. The full InChI is InChI=1S/C31H29FN6O5S/c1-19-10-29-33-13-22(14-38(29)35-19)21-8-9-27-25(11-21)26(20(2)39)16-36(27)17-30(40)37-15-23(32)12-28(37)31(41)34-18-44(42,43)24-6-4-3-5-7-24/h3-11,13-14,16,23,28H,12,15,17-18H2,1-2H3,(H,34,41)/t23-,28+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 616.68 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-(benzenesulfonylmethyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 138626370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).