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

C31H27ClF2N6O3 — CID 126643380

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C31H27ClF2N6O3/c1-17-8-28-35-12-21(13-40(28)37-17)19-6-7-26-23(9-19)24(18(2)41)15-38(26)16-29(42)39-14-22(33)10-27(39)31(43)36-11-20-4-3-5-25(32)30(20)34/h3-9,12-13,15,22,27H,10-11,14,16H2,1-2H3,(H,36,43)/t22-,27+/m1/s1
InChIKeyLFZKKSRZBOAYLM-AMGIVPHBSA-N
MW605.05 g/mol
LogP4.91
Rot. Bonds7

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126643380) has the molecular formula C31H27ClF2N6O3 and a molecular weight of 605.05 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-[(3-chloro-2-fluorophenyl)methyl]-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-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126643380
Molecular FormulaC31H27ClF2N6O3
Molecular Weight605.05 g/mol
Exact Mass604.18
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C31H27ClF2N6O3/c1-17-8-28-35-12-21(13-40(28)37-17)19-6-7-26-23(9-19)24(18(2)41)15-38(26)16-29(42)39-14-22(33)10-27(39)31(43)36-11-20-4-3-5-25(32)30(20)34/h3-9,12-13,15,22,27H,10-11,14,16H2,1-2H3,(H,36,43)/t22-,27+/m1/s1
InChIKeyLFZKKSRZBOAYLM-AMGIVPHBSA-N
XLogP4.91
TPSA101.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.05
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-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

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-[(3-chloro-2-fluorophenyl)methyl]-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-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 126643380) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-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-[(3-chloro-2-fluorophenyl)methyl]-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-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)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-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is LFZKKSRZBOAYLM-AMGIVPHBSA-N. The full InChI is InChI=1S/C31H27ClF2N6O3/c1-17-8-28-35-12-21(13-40(28)37-17)19-6-7-26-23(9-19)24(18(2)41)15-38(26)16-29(42)39-14-22(33)10-27(39)31(43)36-11-20-4-3-5-25(32)30(20)34/h3-9,12-13,15,22,27H,10-11,14,16H2,1-2H3,(H,36,43)/t22-,27+/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-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 605.05 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126643380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).