1-[2-[(1R,3S,4S)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide

C24H21F4N5O4 — CID 129229186

IUPAC1-[2-[(1R,3S,4S)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccccc12
InChIInChI=1S/C24H21F4N5O4/c25-19-15(5-3-7-17(19)37-24(26,27)28)30-23(36)21-12-8-9-13(10-12)33(21)18(34)11-32-16-6-2-1-4-14(16)20(31-32)22(29)35/h1-7,12-13,21H,8-11H2,(H2,29,35)(H,30,36)/t12-,13+,21-/m0/s1
InChIKeyYCTXWMZRWNNJAB-QRQYBIJMSA-N
MW519.46 g/mol
LogP3.19
Rot. Bonds6

About 1-[2-[(1R,3S,4S)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(1R,3S,4S)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 129229186) has the molecular formula C24H21F4N5O4 and a molecular weight of 519.46 g/mol. Its IUPAC name is 1-[2-[(1R,3S,4S)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,4S)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID129229186
Molecular FormulaC24H21F4N5O4
Molecular Weight519.46 g/mol
Exact Mass519.15
IUPAC Name1-[2-[(1R,3S,4S)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccccc12
InChIInChI=1S/C24H21F4N5O4/c25-19-15(5-3-7-17(19)37-24(26,27)28)30-23(36)21-12-8-9-13(10-12)33(21)18(34)11-32-16-6-2-1-4-14(16)20(31-32)22(29)35/h1-7,12-13,21H,8-11H2,(H2,29,35)(H,30,36)/t12-,13+,21-/m0/s1
InChIKeyYCTXWMZRWNNJAB-QRQYBIJMSA-N
XLogP3.19
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.46
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(1R,3S,4S)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,4S)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,4S)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide (CID 129229186) is 1-[2-[(1R,3S,4S)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,4S)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,4S)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@@H](C3)[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccccc12.
What is the InChIKey of 1-[2-[(1R,3S,4S)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is YCTXWMZRWNNJAB-QRQYBIJMSA-N. The full InChI is InChI=1S/C24H21F4N5O4/c25-19-15(5-3-7-17(19)37-24(26,27)28)30-23(36)21-12-8-9-13(10-12)33(21)18(34)11-32-16-6-2-1-4-14(16)20(31-32)22(29)35/h1-7,12-13,21H,8-11H2,(H2,29,35)(H,30,36)/t12-,13+,21-/m0/s1.
What are the key properties of 1-[2-[(1R,3S,4S)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(1R,3S,4S)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 519.46 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,4S)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 129229186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).