(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C29H28FN7O3 — CID 126622925

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(C3CC3)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H28FN7O3/c1-16(38)28-22-10-19(20-12-31-17(2)32-13-20)8-9-24(22)37(35-28)15-27(39)36-14-21(30)11-25(36)29(40)34-26-5-3-4-23(33-26)18-6-7-18/h3-5,8-10,12-13,18,21,25H,6-7,11,14-15H2,1-2H3,(H,33,34,40)/t21-,25+/m1/s1
InChIKeyAAKYTFAPLXOWKV-BWKNWUBXSA-N
MW541.59 g/mol
LogP3.85
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126622925) has the molecular formula C29H28FN7O3 and a molecular weight of 541.59 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID126622925
Molecular FormulaC29H28FN7O3
Molecular Weight541.59 g/mol
Exact Mass541.22
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(C3CC3)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C29H28FN7O3/c1-16(38)28-22-10-19(20-12-31-17(2)32-13-20)8-9-24(22)37(35-28)15-27(39)36-14-21(30)11-25(36)29(40)34-26-5-3-4-23(33-26)18-6-7-18/h3-5,8-10,12-13,18,21,25H,6-7,11,14-15H2,1-2H3,(H,33,34,40)/t21-,25+/m1/s1
InChIKeyAAKYTFAPLXOWKV-BWKNWUBXSA-N
XLogP3.85
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.59
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-cyclopropyl-2-pyridinyl)-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-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126622925) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-cyclopropyl-2-pyridinyl)-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-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(C3CC3)n2)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-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is AAKYTFAPLXOWKV-BWKNWUBXSA-N. The full InChI is InChI=1S/C29H28FN7O3/c1-16(38)28-22-10-19(20-12-31-17(2)32-13-20)8-9-24(22)37(35-28)15-27(39)36-14-21(30)11-25(36)29(40)34-26-5-3-4-23(33-26)18-6-7-18/h3-5,8-10,12-13,18,21,25H,6-7,11,14-15H2,1-2H3,(H,33,34,40)/t21-,25+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 541.59 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126622925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).