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

C26H18F5N9O3 — CID 118322911

IUPAC5-[2-(5-fluoropyrimidin-2-yl)ethynyl]-1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(C(F)(F)F)n2)c2ccc(C#Cc3ncc(F)cn3)cc12
InChIInChI=1S/C26H18F5N9O3/c27-14-6-18(25(43)37-21-10-33-9-19(36-21)26(29,30)31)39(11-14)22(41)12-40-17-3-1-13(5-16(17)23(38-40)24(32)42)2-4-20-34-7-15(28)8-35-20/h1,3,5,7-10,14,18H,6,11-12H2,(H2,32,42)(H,36,37,43)/t14-,18+/m1/s1
InChIKeyKDYRBVUWSDVKGA-KDOFPFPSSA-N
MW599.48 g/mol
LogP1.85
Rot. Bonds5

About 5-[2-(5-fluoropyrimidin-2-yl)ethynyl]-1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

5-[2-(5-fluoropyrimidin-2-yl)ethynyl]-1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 118322911) has the molecular formula C26H18F5N9O3 and a molecular weight of 599.48 g/mol. Its IUPAC name is 5-[2-(5-fluoropyrimidin-2-yl)ethynyl]-1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(5-fluoropyrimidin-2-yl)ethynyl]-1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID118322911
Molecular FormulaC26H18F5N9O3
Molecular Weight599.48 g/mol
Exact Mass599.15
IUPAC Name5-[2-(5-fluoropyrimidin-2-yl)ethynyl]-1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(C(F)(F)F)n2)c2ccc(C#Cc3ncc(F)cn3)cc12
InChIInChI=1S/C26H18F5N9O3/c27-14-6-18(25(43)37-21-10-33-9-19(36-21)26(29,30)31)39(11-14)22(41)12-40-17-3-1-13(5-16(17)23(38-40)24(32)42)2-4-20-34-7-15(28)8-35-20/h1,3,5,7-10,14,18H,6,11-12H2,(H2,32,42)(H,36,37,43)/t14-,18+/m1/s1
InChIKeyKDYRBVUWSDVKGA-KDOFPFPSSA-N
XLogP1.85
TPSA161.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.48
LogP ≤ 51.85
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 5-[2-(5-fluoropyrimidin-2-yl)ethynyl]-1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 5-[2-(5-fluoropyrimidin-2-yl)ethynyl]-1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 118322911) is 5-[2-(5-fluoropyrimidin-2-yl)ethynyl]-1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 5-[2-(5-fluoropyrimidin-2-yl)ethynyl]-1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 5-[2-(5-fluoropyrimidin-2-yl)ethynyl]-1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(C(F)(F)F)n2)c2ccc(C#Cc3ncc(F)cn3)cc12.
What is the InChIKey of 5-[2-(5-fluoropyrimidin-2-yl)ethynyl]-1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is KDYRBVUWSDVKGA-KDOFPFPSSA-N. The full InChI is InChI=1S/C26H18F5N9O3/c27-14-6-18(25(43)37-21-10-33-9-19(36-21)26(29,30)31)39(11-14)22(41)12-40-17-3-1-13(5-16(17)23(38-40)24(32)42)2-4-20-34-7-15(28)8-35-20/h1,3,5,7-10,14,18H,6,11-12H2,(H2,32,42)(H,36,37,43)/t14-,18+/m1/s1.
What are the key properties of 5-[2-(5-fluoropyrimidin-2-yl)ethynyl]-1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
5-[2-(5-fluoropyrimidin-2-yl)ethynyl]-1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 599.48 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-fluoropyrimidin-2-yl)ethynyl]-1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 118322911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).