1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide

C27H20F4N8O3 — CID 118322986

IUPAC1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(C(F)(F)F)n2)c2ccc(C#Cc3ncccn3)cc12
InChIInChI=1S/C27H20F4N8O3/c28-16-12-19(26(42)36-22-4-1-3-20(35-22)27(29,30)31)38(13-16)23(40)14-39-18-7-5-15(6-8-21-33-9-2-10-34-21)11-17(18)24(37-39)25(32)41/h1-5,7,9-11,16,19H,12-14H2,(H2,32,41)(H,35,36,42)/t16-,19+/m1/s1
InChIKeySOVQYSXTSGFFTO-APWZRJJASA-N
MW580.50 g/mol
LogP2.32
Rot. Bonds5

About 1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide

1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide (PubChem CID 118322986) has the molecular formula C27H20F4N8O3 and a molecular weight of 580.50 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide
PubChem CID118322986
Molecular FormulaC27H20F4N8O3
Molecular Weight580.50 g/mol
Exact Mass580.16
IUPAC Name1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(C(F)(F)F)n2)c2ccc(C#Cc3ncccn3)cc12
InChIInChI=1S/C27H20F4N8O3/c28-16-12-19(26(42)36-22-4-1-3-20(35-22)27(29,30)31)38(13-16)23(40)14-39-18-7-5-15(6-8-21-33-9-2-10-34-21)11-17(18)24(37-39)25(32)41/h1-5,7,9-11,16,19H,12-14H2,(H2,32,41)(H,35,36,42)/t16-,19+/m1/s1
InChIKeySOVQYSXTSGFFTO-APWZRJJASA-N
XLogP2.32
TPSA148.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.50
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-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 1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide (CID 118322986) is 1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(C(F)(F)F)n2)c2ccc(C#Cc3ncccn3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?
The InChIKey is SOVQYSXTSGFFTO-APWZRJJASA-N. The full InChI is InChI=1S/C27H20F4N8O3/c28-16-12-19(26(42)36-22-4-1-3-20(35-22)27(29,30)31)38(13-16)23(40)14-39-18-7-5-15(6-8-21-33-9-2-10-34-21)11-17(18)24(37-39)25(32)41/h1-5,7,9-11,16,19H,12-14H2,(H2,32,41)(H,35,36,42)/t16-,19+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?
1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide has a molecular weight of 580.50 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide is sourced from PubChem (CID 118322986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).