1-[2-[(2S,4R)-4-fluoro-2-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide

C29H23FN10O3 — CID 118322929

IUPAC1-[2-[(2S,4R)-4-fluoro-2-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]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(-c3cn[nH]c3)n2)c2ccc(C#Cc3ncccn3)cc12
InChIInChI=1S/C29H23FN10O3/c30-19-12-23(29(43)37-25-4-1-3-21(36-25)18-13-34-35-14-18)39(15-19)26(41)16-40-22-7-5-17(6-8-24-32-9-2-10-33-24)11-20(22)27(38-40)28(31)42/h1-5,7,9-11,13-14,19,23H,12,15-16H2,(H2,31,42)(H,34,35)(H,36,37,43)/t19-,23+/m1/s1
InChIKeySZUAPZVULJBLKG-XXBNENTESA-N
MW578.57 g/mol
LogP1.69
Rot. Bonds6

About 1-[2-[(2S,4R)-4-fluoro-2-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide

1-[2-[(2S,4R)-4-fluoro-2-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide (PubChem CID 118322929) has the molecular formula C29H23FN10O3 and a molecular weight of 578.57 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-4-fluoro-2-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide
PubChem CID118322929
Molecular FormulaC29H23FN10O3
Molecular Weight578.57 g/mol
Exact Mass578.19
IUPAC Name1-[2-[(2S,4R)-4-fluoro-2-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]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(-c3cn[nH]c3)n2)c2ccc(C#Cc3ncccn3)cc12
InChIInChI=1S/C29H23FN10O3/c30-19-12-23(29(43)37-25-4-1-3-21(36-25)18-13-34-35-14-18)39(15-19)26(41)16-40-22-7-5-17(6-8-24-32-9-2-10-33-24)11-20(22)27(38-40)28(31)42/h1-5,7,9-11,13-14,19,23H,12,15-16H2,(H2,31,42)(H,34,35)(H,36,37,43)/t19-,23+/m1/s1
InChIKeySZUAPZVULJBLKG-XXBNENTESA-N
XLogP1.69
TPSA177.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.57
LogP ≤ 51.69
H-Bond Donors ≤ 53
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-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]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-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide (CID 118322929) is 1-[2-[(2S,4R)-4-fluoro-2-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]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-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]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-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]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(-c3cn[nH]c3)n2)c2ccc(C#Cc3ncccn3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-4-fluoro-2-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?
The InChIKey is SZUAPZVULJBLKG-XXBNENTESA-N. The full InChI is InChI=1S/C29H23FN10O3/c30-19-12-23(29(43)37-25-4-1-3-21(36-25)18-13-34-35-14-18)39(15-19)26(41)16-40-22-7-5-17(6-8-24-32-9-2-10-33-24)11-20(22)27(38-40)28(31)42/h1-5,7,9-11,13-14,19,23H,12,15-16H2,(H2,31,42)(H,34,35)(H,36,37,43)/t19-,23+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-4-fluoro-2-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?
1-[2-[(2S,4R)-4-fluoro-2-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide has a molecular weight of 578.57 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-4-fluoro-2-[[6-(1H-pyrazol-4-yl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide is sourced from PubChem (CID 118322929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).