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

C29H32FN7O3 — CID 118322898

IUPAC1-[2-[(2S,4R)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide
SMILESCC1(C)CCCC(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(N)=O)c3cc(C#Cc4ncccn4)ccc32)C1
InChIInChI=1S/C29H32FN7O3/c1-29(2)10-3-5-20(15-29)34-28(40)23-14-19(30)16-36(23)25(38)17-37-22-8-6-18(7-9-24-32-11-4-12-33-24)13-21(22)26(35-37)27(31)39/h4,6,8,11-13,19-20,23H,3,5,10,14-17H2,1-2H3,(H2,31,39)(H,34,40)/t19-,20?,23+/m1/s1
InChIKeyTXYRZVZUOJPDNH-HUJVSABWSA-N
MW545.62 g/mol
LogP2.35
Rot. Bonds5

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

1-[2-[(2S,4R)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide (PubChem CID 118322898) has the molecular formula C29H32FN7O3 and a molecular weight of 545.62 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide
PubChem CID118322898
Molecular FormulaC29H32FN7O3
Molecular Weight545.62 g/mol
Exact Mass545.26
IUPAC Name1-[2-[(2S,4R)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide
SMILESCC1(C)CCCC(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(N)=O)c3cc(C#Cc4ncccn4)ccc32)C1
InChIInChI=1S/C29H32FN7O3/c1-29(2)10-3-5-20(15-29)34-28(40)23-14-19(30)16-36(23)25(38)17-37-22-8-6-18(7-9-24-32-11-4-12-33-24)13-21(22)26(35-37)27(31)39/h4,6,8,11-13,19-20,23H,3,5,10,14-17H2,1-2H3,(H2,31,39)(H,34,40)/t19-,20?,23+/m1/s1
InChIKeyTXYRZVZUOJPDNH-HUJVSABWSA-N
XLogP2.35
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.62
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(3,3-dimethylcyclohexyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide (CID 118322898) is 1-[2-[(2S,4R)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide is CC1(C)CCCC(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nc(C(N)=O)c3cc(C#Cc4ncccn4)ccc32)C1.
What is the InChIKey of 1-[2-[(2S,4R)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?
The InChIKey is TXYRZVZUOJPDNH-HUJVSABWSA-N. The full InChI is InChI=1S/C29H32FN7O3/c1-29(2)10-3-5-20(15-29)34-28(40)23-14-19(30)16-36(23)25(38)17-37-22-8-6-18(7-9-24-32-11-4-12-33-24)13-21(22)26(35-37)27(31)39/h4,6,8,11-13,19-20,23H,3,5,10,14-17H2,1-2H3,(H2,31,39)(H,34,40)/t19-,20?,23+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide has a molecular weight of 545.62 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[(3,3-dimethylcyclohexyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide is sourced from PubChem (CID 118322898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).