1-[2-[(1R,3S,5R)-3-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide

C23H19F4N5O4 — CID 89184263

IUPAC1-[2-[(1R,3S,5R)-3-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N(F)c2cccc(OC(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C23H19F4N5O4/c24-23(25,26)36-14-5-3-4-13(10-14)32(27)22(35)18-9-12-8-17(12)31(18)19(33)11-30-16-7-2-1-6-15(16)20(29-30)21(28)34/h1-7,10,12,17-18H,8-9,11H2,(H2,28,34)/t12-,17-,18+/m1/s1
InChIKeyZTFYHSRNDIFHKN-PJSAGSTRSA-N
MW505.43 g/mol
LogP2.94
Rot. Bonds6

About 1-[2-[(1R,3S,5R)-3-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(1R,3S,5R)-3-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 89184263) has the molecular formula C23H19F4N5O4 and a molecular weight of 505.43 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID89184263
Molecular FormulaC23H19F4N5O4
Molecular Weight505.43 g/mol
Exact Mass505.14
IUPAC Name1-[2-[(1R,3S,5R)-3-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N(F)c2cccc(OC(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C23H19F4N5O4/c24-23(25,26)36-14-5-3-4-13(10-14)32(27)22(35)18-9-12-8-17(12)31(18)19(33)11-30-16-7-2-1-6-15(16)20(29-30)21(28)34/h1-7,10,12,17-18H,8-9,11H2,(H2,28,34)/t12-,17-,18+/m1/s1
InChIKeyZTFYHSRNDIFHKN-PJSAGSTRSA-N
XLogP2.94
TPSA110.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5R)-3-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5R)-3-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide (CID 89184263) is 1-[2-[(1R,3S,5R)-3-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,5R)-3-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5R)-3-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)N(F)c2cccc(OC(F)(F)F)c2)c2ccccc12.
What is the InChIKey of 1-[2-[(1R,3S,5R)-3-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is ZTFYHSRNDIFHKN-PJSAGSTRSA-N. The full InChI is InChI=1S/C23H19F4N5O4/c24-23(25,26)36-14-5-3-4-13(10-14)32(27)22(35)18-9-12-8-17(12)31(18)19(33)11-30-16-7-2-1-6-15(16)20(29-30)21(28)34/h1-7,10,12,17-18H,8-9,11H2,(H2,28,34)/t12-,17-,18+/m1/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-3-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(1R,3S,5R)-3-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 505.43 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,5R)-3-[fluoro-[3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 89184263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).