(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C34H27F2N7O3S — CID 135149171

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4scnc4c3)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H27F2N7O3S/c1-18(44)33-25-10-20(22-13-37-19(2)38-14-22)6-8-28(25)43(41-33)16-31(45)42-15-23(35)12-29(42)34(46)40-26-5-3-4-24(32(26)36)21-7-9-30-27(11-21)39-17-47-30/h3-11,13-14,17,23,29H,12,15-16H2,1-2H3,(H,40,46)/t23-,29+/m1/s1
InChIKeyGSBBDMCXYSFHNW-BTYSJIOQSA-N
MW651.70 g/mol
LogP6.00
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 135149171) has the molecular formula C34H27F2N7O3S and a molecular weight of 651.70 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID135149171
Molecular FormulaC34H27F2N7O3S
Molecular Weight651.70 g/mol
Exact Mass651.19
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4scnc4c3)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C34H27F2N7O3S/c1-18(44)33-25-10-20(22-13-37-19(2)38-14-22)6-8-28(25)43(41-33)16-31(45)42-15-23(35)12-29(42)34(46)40-26-5-3-4-24(32(26)36)21-7-9-30-27(11-21)39-17-47-30/h3-11,13-14,17,23,29H,12,15-16H2,1-2H3,(H,40,46)/t23-,29+/m1/s1
InChIKeyGSBBDMCXYSFHNW-BTYSJIOQSA-N
XLogP6.00
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.70
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-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)indazol-1-yl]acetyl]-N-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 135149091
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-2-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide
CID 126623898
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(3-chlorothiophen-2-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 126642920
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(5-carbamoyl-2-methylphenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 158704506
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-2,4-difluorophenyl)-4-fluoropyrrolidine-2-carboxamide
CID 126643202
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide
CID 126642866
1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide
CID 123921366
2,2,2-trichloroethyl 6-[3-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-2-fluorophenyl]-7-chlorobenzimidazole-1-carboxylate
CID 126623779
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-fluoropyrrolidine-2-carboxamide
CID 126643122
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methylpyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126642982
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 126622999
(2S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(2-methylphenyl)phenyl]pyrrolidine-2-carboxamide
CID 161045540

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 135149171) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4scnc4c3)c2F)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is GSBBDMCXYSFHNW-BTYSJIOQSA-N. The full InChI is InChI=1S/C34H27F2N7O3S/c1-18(44)33-25-10-20(22-13-37-19(2)38-14-22)6-8-28(25)43(41-33)16-31(45)42-15-23(35)12-29(42)34(46)40-26-5-3-4-24(32(26)36)21-7-9-30-27(11-21)39-17-47-30/h3-11,13-14,17,23,29H,12,15-16H2,1-2H3,(H,40,46)/t23-,29+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 651.70 g/mol, XLogP of 6.00, 7 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-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(1,3-benzothiazol-5-yl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 135149171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).