(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C31H28F4N6O4 — CID 135318820

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(OC(F)(F)F)c3F)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C31H28F4N6O4/c1-15-8-18(19-12-36-17(3)37-13-19)9-20-27(16(2)42)39-40(28(15)20)14-25(43)41-22(10-30(4)11-24(30)41)29(44)38-21-6-5-7-23(26(21)32)45-31(33,34)35/h5-9,12-13,22,24H,10-11,14H2,1-4H3,(H,38,44)/t22-,24+,30-/m0/s1
InChIKeyLSHWMTDKXGWJBH-RVVHDCIOSA-N
MW624.60 g/mol
LogP5.37
Rot. Bonds7

About (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135318820) has the molecular formula C31H28F4N6O4 and a molecular weight of 624.60 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135318820
Molecular FormulaC31H28F4N6O4
Molecular Weight624.60 g/mol
Exact Mass624.21
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(OC(F)(F)F)c3F)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C31H28F4N6O4/c1-15-8-18(19-12-36-17(3)37-13-19)9-20-27(16(2)42)39-40(28(15)20)14-25(43)41-22(10-30(4)11-24(30)41)29(44)38-21-6-5-7-23(26(21)32)45-31(33,34)35/h5-9,12-13,22,24H,10-11,14H2,1-4H3,(H,38,44)/t22-,24+,30-/m0/s1
InChIKeyLSHWMTDKXGWJBH-RVVHDCIOSA-N
XLogP5.37
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.60
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135318820) is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(OC(F)(F)F)c3F)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is LSHWMTDKXGWJBH-RVVHDCIOSA-N. The full InChI is InChI=1S/C31H28F4N6O4/c1-15-8-18(19-12-36-17(3)37-13-19)9-20-27(16(2)42)39-40(28(15)20)14-25(43)41-22(10-30(4)11-24(30)41)29(44)38-21-6-5-7-23(26(21)32)45-31(33,34)35/h5-9,12-13,22,24H,10-11,14H2,1-4H3,(H,38,44)/t22-,24+,30-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 624.60 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135318820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).