1-[2-[(2S,4R)-2-[[6-(2-chloro-6-fluorophenyl)pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide

C31H21ClF3N9O3 — CID 118322914

IUPAC1-[2-[(2S,4R)-2-[[6-(2-chloro-6-fluorophenyl)pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(-c3c(F)cccc3Cl)n2)c2ccc(C#Cc3ncc(F)cn3)cc12
InChIInChI=1S/C31H21ClF3N9O3/c32-20-2-1-3-21(35)28(20)22-12-37-13-26(40-22)41-31(47)24-9-17(33)14-43(24)27(45)15-44-23-6-4-16(8-19(23)29(42-44)30(36)46)5-7-25-38-10-18(34)11-39-25/h1-4,6,8,10-13,17,24H,9,14-15H2,(H2,36,46)(H,40,41,47)/t17-,24+/m1/s1
InChIKeyWPLGLSXEXSNPFL-OSPHWJPCSA-N
MW660.02 g/mol
LogP3.29
Rot. Bonds6

About 1-[2-[(2S,4R)-2-[[6-(2-chloro-6-fluorophenyl)pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide

1-[2-[(2S,4R)-2-[[6-(2-chloro-6-fluorophenyl)pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide (PubChem CID 118322914) has the molecular formula C31H21ClF3N9O3 and a molecular weight of 660.02 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[6-(2-chloro-6-fluorophenyl)pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[[6-(2-chloro-6-fluorophenyl)pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide
PubChem CID118322914
Molecular FormulaC31H21ClF3N9O3
Molecular Weight660.02 g/mol
Exact Mass659.14
IUPAC Name1-[2-[(2S,4R)-2-[[6-(2-chloro-6-fluorophenyl)pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(-c3c(F)cccc3Cl)n2)c2ccc(C#Cc3ncc(F)cn3)cc12
InChIInChI=1S/C31H21ClF3N9O3/c32-20-2-1-3-21(35)28(20)22-12-37-13-26(40-22)41-31(47)24-9-17(33)14-43(24)27(45)15-44-23-6-4-16(8-19(23)29(42-44)30(36)46)5-7-25-38-10-18(34)11-39-25/h1-4,6,8,10-13,17,24H,9,14-15H2,(H2,36,46)(H,40,41,47)/t17-,24+/m1/s1
InChIKeyWPLGLSXEXSNPFL-OSPHWJPCSA-N
XLogP3.29
TPSA161.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.02
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[2-[(2S,4R)-2-[[6-(2-chloro-6-fluorophenyl)pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]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)-2-[[6-(2-chloro-6-fluorophenyl)pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[[6-(2-chloro-6-fluorophenyl)pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide (CID 118322914) is 1-[2-[(2S,4R)-2-[[6-(2-chloro-6-fluorophenyl)pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[[6-(2-chloro-6-fluorophenyl)pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[[6-(2-chloro-6-fluorophenyl)pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(-c3c(F)cccc3Cl)n2)c2ccc(C#Cc3ncc(F)cn3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[6-(2-chloro-6-fluorophenyl)pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?
The InChIKey is WPLGLSXEXSNPFL-OSPHWJPCSA-N. The full InChI is InChI=1S/C31H21ClF3N9O3/c32-20-2-1-3-21(35)28(20)22-12-37-13-26(40-22)41-31(47)24-9-17(33)14-43(24)27(45)15-44-23-6-4-16(8-19(23)29(42-44)30(36)46)5-7-25-38-10-18(34)11-39-25/h1-4,6,8,10-13,17,24H,9,14-15H2,(H2,36,46)(H,40,41,47)/t17-,24+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[[6-(2-chloro-6-fluorophenyl)pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[[6-(2-chloro-6-fluorophenyl)pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide has a molecular weight of 660.02 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[[6-(2-chloro-6-fluorophenyl)pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide is sourced from PubChem (CID 118322914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).