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

C27H21F2N7O4 — CID 129106661

IUPAC1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-hydroxyphenyl)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(O)c2F)c2ccc(C#Cc3ncccn3)cc12
InChIInChI=1S/C27H21F2N7O4/c28-16-12-20(27(40)33-18-3-1-4-21(37)24(18)29)35(13-16)23(38)14-36-19-7-5-15(6-8-22-31-9-2-10-32-22)11-17(19)25(34-36)26(30)39/h1-5,7,9-11,16,20,37H,12-14H2,(H2,30,39)(H,33,40)/t16-,20+/m1/s1
InChIKeyOUXOXYHNQINNGM-UZLBHIALSA-N
MW545.51 g/mol
LogP1.75
Rot. Bonds5

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

1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide (PubChem CID 129106661) has the molecular formula C27H21F2N7O4 and a molecular weight of 545.51 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-hydroxyphenyl)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-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide
PubChem CID129106661
Molecular FormulaC27H21F2N7O4
Molecular Weight545.51 g/mol
Exact Mass545.16
IUPAC Name1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-hydroxyphenyl)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(O)c2F)c2ccc(C#Cc3ncccn3)cc12
InChIInChI=1S/C27H21F2N7O4/c28-16-12-20(27(40)33-18-3-1-4-21(37)24(18)29)35(13-16)23(38)14-36-19-7-5-15(6-8-22-31-9-2-10-32-22)11-17(19)25(34-36)26(30)39/h1-5,7,9-11,16,20,37H,12-14H2,(H2,30,39)(H,33,40)/t16-,20+/m1/s1
InChIKeyOUXOXYHNQINNGM-UZLBHIALSA-N
XLogP1.75
TPSA156.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.51
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-hydroxyphenyl)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-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide (CID 129106661) is 1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)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(O)c2F)c2ccc(C#Cc3ncccn3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?
The InChIKey is OUXOXYHNQINNGM-UZLBHIALSA-N. The full InChI is InChI=1S/C27H21F2N7O4/c28-16-12-20(27(40)33-18-3-1-4-21(37)24(18)29)35(13-16)23(38)14-36-19-7-5-15(6-8-22-31-9-2-10-32-22)11-17(19)25(34-36)26(30)39/h1-5,7,9-11,16,20,37H,12-14H2,(H2,30,39)(H,33,40)/t16-,20+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?
1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide has a molecular weight of 545.51 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-4-fluoro-2-[(2-fluoro-3-hydroxyphenyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide is sourced from PubChem (CID 129106661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).