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

C31H22ClF2N9O3 — CID 118322886

IUPAC1-[2-[(2S,4R)-2-[[6-(2-chlorophenyl)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(-c3ccccc3Cl)n2)c2ccc(C#Cc3ncc(F)cn3)cc12
InChIInChI=1S/C31H22ClF2N9O3/c32-22-4-2-1-3-20(22)23-13-36-14-27(39-23)40-31(46)25-10-18(33)15-42(25)28(44)16-43-24-7-5-17(9-21(24)29(41-43)30(35)45)6-8-26-37-11-19(34)12-38-26/h1-5,7,9,11-14,18,25H,10,15-16H2,(H2,35,45)(H,39,40,46)/t18-,25+/m1/s1
InChIKeyDNDAKGGSFMNSFO-CJAUYULYSA-N
MW642.03 g/mol
LogP3.15
Rot. Bonds6

About 1-[2-[(2S,4R)-2-[[6-(2-chlorophenyl)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-chlorophenyl)pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide (PubChem CID 118322886) has the molecular formula C31H22ClF2N9O3 and a molecular weight of 642.03 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[6-(2-chlorophenyl)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-chlorophenyl)pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide
PubChem CID118322886
Molecular FormulaC31H22ClF2N9O3
Molecular Weight642.03 g/mol
Exact Mass641.15
IUPAC Name1-[2-[(2S,4R)-2-[[6-(2-chlorophenyl)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(-c3ccccc3Cl)n2)c2ccc(C#Cc3ncc(F)cn3)cc12
InChIInChI=1S/C31H22ClF2N9O3/c32-22-4-2-1-3-20(22)23-13-36-14-27(39-23)40-31(46)25-10-18(33)15-42(25)28(44)16-43-24-7-5-17(9-21(24)29(41-43)30(35)45)6-8-26-37-11-19(34)12-38-26/h1-5,7,9,11-14,18,25H,10,15-16H2,(H2,35,45)(H,39,40,46)/t18-,25+/m1/s1
InChIKeyDNDAKGGSFMNSFO-CJAUYULYSA-N
XLogP3.15
TPSA161.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.03
LogP ≤ 53.15
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)-2-[[6-(2-chlorophenyl)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-chlorophenyl)pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide (CID 118322886) is 1-[2-[(2S,4R)-2-[[6-(2-chlorophenyl)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-chlorophenyl)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-chlorophenyl)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(-c3ccccc3Cl)n2)c2ccc(C#Cc3ncc(F)cn3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[6-(2-chlorophenyl)pyrazin-2-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?
The InChIKey is DNDAKGGSFMNSFO-CJAUYULYSA-N. The full InChI is InChI=1S/C31H22ClF2N9O3/c32-22-4-2-1-3-20(22)23-13-36-14-27(39-23)40-31(46)25-10-18(33)15-42(25)28(44)16-43-24-7-5-17(9-21(24)29(41-43)30(35)45)6-8-26-37-11-19(34)12-38-26/h1-5,7,9,11-14,18,25H,10,15-16H2,(H2,35,45)(H,39,40,46)/t18-,25+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[[6-(2-chlorophenyl)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-chlorophenyl)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 642.03 g/mol, XLogP of 3.15, 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-chlorophenyl)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 118322886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).