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

C31H23F2N9O3 — CID 118322905

IUPAC1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-pyrimidin-5-ylphenyl)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(-c3cncnc3)c2F)c2ccc(C#Cc3ncccn3)cc12
InChIInChI=1S/C31H23F2N9O3/c32-20-12-25(31(45)39-23-4-1-3-21(28(23)33)19-13-35-17-36-14-19)41(15-20)27(43)16-42-24-7-5-18(6-8-26-37-9-2-10-38-26)11-22(24)29(40-42)30(34)44/h1-5,7,9-11,13-14,17,20,25H,12,15-16H2,(H2,34,44)(H,39,45)/t20-,25+/m1/s1
InChIKeyWOYKYZBWIGUSBN-NLFFAJNJSA-N
MW607.58 g/mol
LogP2.50
Rot. Bonds6

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

1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide (PubChem CID 118322905) has the molecular formula C31H23F2N9O3 and a molecular weight of 607.58 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide
PubChem CID118322905
Molecular FormulaC31H23F2N9O3
Molecular Weight607.58 g/mol
Exact Mass607.19
IUPAC Name1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-pyrimidin-5-ylphenyl)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(-c3cncnc3)c2F)c2ccc(C#Cc3ncccn3)cc12
InChIInChI=1S/C31H23F2N9O3/c32-20-12-25(31(45)39-23-4-1-3-21(28(23)33)19-13-35-17-36-14-19)41(15-20)27(43)16-42-24-7-5-18(6-8-26-37-9-2-10-38-26)11-22(24)29(40-42)30(34)44/h1-5,7,9-11,13-14,17,20,25H,12,15-16H2,(H2,34,44)(H,39,45)/t20-,25+/m1/s1
InChIKeyWOYKYZBWIGUSBN-NLFFAJNJSA-N
XLogP2.50
TPSA161.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.58
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-pyrimidin-5-ylphenyl)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-[(2-fluoro-3-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide (CID 118322905) is 1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-pyrimidin-5-ylphenyl)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-[(2-fluoro-3-pyrimidin-5-ylphenyl)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-[(2-fluoro-3-pyrimidin-5-ylphenyl)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(-c3cncnc3)c2F)c2ccc(C#Cc3ncccn3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?
The InChIKey is WOYKYZBWIGUSBN-NLFFAJNJSA-N. The full InChI is InChI=1S/C31H23F2N9O3/c32-20-12-25(31(45)39-23-4-1-3-21(28(23)33)19-13-35-17-36-14-19)41(15-20)27(43)16-42-24-7-5-18(6-8-26-37-9-2-10-38-26)11-22(24)29(40-42)30(34)44/h1-5,7,9-11,13-14,17,20,25H,12,15-16H2,(H2,34,44)(H,39,45)/t20-,25+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?
1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide has a molecular weight of 607.58 g/mol, XLogP of 2.50, 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)-4-fluoro-2-[(2-fluoro-3-pyrimidin-5-ylphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide is sourced from PubChem (CID 118322905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).