5-[2-(5-fluoropyrimidin-2-yl)ethynyl]-1-[2-oxo-2-[(1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide

C27H21F4N9O3 — CID 118322901

IUPAC5-[2-(5-fluoropyrimidin-2-yl)ethynyl]-1-[2-oxo-2-[(1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2ccn(CC(F)(F)F)n2)c2ccc(C#Cc3ncc(F)cn3)cc12
InChIInChI=1S/C27H21F4N9O3/c28-16-10-33-21(34-11-16)4-2-14-1-3-18-17(7-14)24(25(32)42)37-39(18)12-23(41)40-19-8-15(19)9-20(40)26(43)35-22-5-6-38(36-22)13-27(29,30)31/h1,3,5-7,10-11,15,19-20H,8-9,12-13H2,(H2,32,42)(H,35,36,43)/t15-,19-,20+/m1/s1
InChIKeyLLOJSKXZJAGQFY-YSGRDPCXSA-N
MW595.52 g/mol
LogP1.85
Rot. Bonds6

About 5-[2-(5-fluoropyrimidin-2-yl)ethynyl]-1-[2-oxo-2-[(1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide

5-[2-(5-fluoropyrimidin-2-yl)ethynyl]-1-[2-oxo-2-[(1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide (PubChem CID 118322901) has the molecular formula C27H21F4N9O3 and a molecular weight of 595.52 g/mol. Its IUPAC name is 5-[2-(5-fluoropyrimidin-2-yl)ethynyl]-1-[2-oxo-2-[(1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(5-fluoropyrimidin-2-yl)ethynyl]-1-[2-oxo-2-[(1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide
PubChem CID118322901
Molecular FormulaC27H21F4N9O3
Molecular Weight595.52 g/mol
Exact Mass595.17
IUPAC Name5-[2-(5-fluoropyrimidin-2-yl)ethynyl]-1-[2-oxo-2-[(1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2ccn(CC(F)(F)F)n2)c2ccc(C#Cc3ncc(F)cn3)cc12
InChIInChI=1S/C27H21F4N9O3/c28-16-10-33-21(34-11-16)4-2-14-1-3-18-17(7-14)24(25(32)42)37-39(18)12-23(41)40-19-8-15(19)9-20(40)26(43)35-22-5-6-38(36-22)13-27(29,30)31/h1,3,5-7,10-11,15,19-20H,8-9,12-13H2,(H2,32,42)(H,35,36,43)/t15-,19-,20+/m1/s1
InChIKeyLLOJSKXZJAGQFY-YSGRDPCXSA-N
XLogP1.85
TPSA153.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.52
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[2-(5-fluoropyrimidin-2-yl)ethynyl]-1-[2-oxo-2-[(1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-fluoropyrimidin-2-yl)ethynyl]-1-[2-oxo-2-[(1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide?
The IUPAC name of 5-[2-(5-fluoropyrimidin-2-yl)ethynyl]-1-[2-oxo-2-[(1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide (CID 118322901) is 5-[2-(5-fluoropyrimidin-2-yl)ethynyl]-1-[2-oxo-2-[(1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide.
What is the SMILES notation for 5-[2-(5-fluoropyrimidin-2-yl)ethynyl]-1-[2-oxo-2-[(1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide?
The canonical SMILES for 5-[2-(5-fluoropyrimidin-2-yl)ethynyl]-1-[2-oxo-2-[(1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2ccn(CC(F)(F)F)n2)c2ccc(C#Cc3ncc(F)cn3)cc12.
What is the InChIKey of 5-[2-(5-fluoropyrimidin-2-yl)ethynyl]-1-[2-oxo-2-[(1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide?
The InChIKey is LLOJSKXZJAGQFY-YSGRDPCXSA-N. The full InChI is InChI=1S/C27H21F4N9O3/c28-16-10-33-21(34-11-16)4-2-14-1-3-18-17(7-14)24(25(32)42)37-39(18)12-23(41)40-19-8-15(19)9-20(40)26(43)35-22-5-6-38(36-22)13-27(29,30)31/h1,3,5-7,10-11,15,19-20H,8-9,12-13H2,(H2,32,42)(H,35,36,43)/t15-,19-,20+/m1/s1.
What are the key properties of 5-[2-(5-fluoropyrimidin-2-yl)ethynyl]-1-[2-oxo-2-[(1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide?
5-[2-(5-fluoropyrimidin-2-yl)ethynyl]-1-[2-oxo-2-[(1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide has a molecular weight of 595.52 g/mol, XLogP of 1.85, 6 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-oxo-2-[(1R,3S,5R)-3-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide is sourced from PubChem (CID 118322901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).