3-acetyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid

C25H20F4N4O6 — CID 71009499

IUPAC3-acetyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2cc(C(=O)O)ccc12
InChIInChI=1S/C25H20F4N4O6/c1-11(34)22-14-6-5-12(24(37)38)7-17(14)32(31-22)10-20(35)33-16-8-13(16)9-18(33)23(36)30-15-3-2-4-19(21(15)26)39-25(27,28)29/h2-7,13,16,18H,8-10H2,1H3,(H,30,36)(H,37,38)/t13-,16-,18+/m1/s1
InChIKeyVDFKHVGELWPANR-QBIMZIAESA-N
MW548.45 g/mol
LogP3.60
Rot. Bonds7

About 3-acetyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid

3-acetyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid (PubChem CID 71009499) has the molecular formula C25H20F4N4O6 and a molecular weight of 548.45 g/mol. Its IUPAC name is 3-acetyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid.

Molecular Properties

Compound Name3-acetyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid
PubChem CID71009499
Molecular FormulaC25H20F4N4O6
Molecular Weight548.45 g/mol
Exact Mass548.13
IUPAC Name3-acetyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2cc(C(=O)O)ccc12
InChIInChI=1S/C25H20F4N4O6/c1-11(34)22-14-6-5-12(24(37)38)7-17(14)32(31-22)10-20(35)33-16-8-13(16)9-18(33)23(36)30-15-3-2-4-19(21(15)26)39-25(27,28)29/h2-7,13,16,18H,8-10H2,1H3,(H,30,36)(H,37,38)/t13-,16-,18+/m1/s1
InChIKeyVDFKHVGELWPANR-QBIMZIAESA-N
XLogP3.60
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.45
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid?
The IUPAC name of 3-acetyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid (CID 71009499) is 3-acetyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid.
What is the SMILES notation for 3-acetyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid?
The canonical SMILES for 3-acetyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2cc(C(=O)O)ccc12.
What is the InChIKey of 3-acetyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid?
The InChIKey is VDFKHVGELWPANR-QBIMZIAESA-N. The full InChI is InChI=1S/C25H20F4N4O6/c1-11(34)22-14-6-5-12(24(37)38)7-17(14)32(31-22)10-20(35)33-16-8-13(16)9-18(33)23(36)30-15-3-2-4-19(21(15)26)39-25(27,28)29/h2-7,13,16,18H,8-10H2,1H3,(H,30,36)(H,37,38)/t13-,16-,18+/m1/s1.
What are the key properties of 3-acetyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid?
3-acetyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid has a molecular weight of 548.45 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[2-[(1R,3S,5R)-3-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-6-carboxylic acid is sourced from PubChem (CID 71009499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).