(1R,3S,5R)-2-[2-[3-acetyl-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

C30H26F4N6O4 — CID 126643627

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-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)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C30H26F4N6O4/c1-15(41)27-19-9-17(18-12-35-16(2)36-13-18)7-8-21(19)39(38-27)14-25(42)40-22(10-29(3)11-24(29)40)28(43)37-20-5-4-6-23(26(20)31)44-30(32,33)34/h4-9,12-13,22,24H,10-11,14H2,1-3H3,(H,37,43)/t22-,24+,29-/m0/s1
InChIKeyQCLOFESTXNFPOE-KNAJXNNHSA-N
MW610.57 g/mol
LogP5.06
Rot. Bonds7

About (1R,3S,5R)-2-[2-[3-acetyl-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-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 126643627) has the molecular formula C30H26F4N6O4 and a molecular weight of 610.57 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-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-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 CID126643627
Molecular FormulaC30H26F4N6O4
Molecular Weight610.57 g/mol
Exact Mass610.20
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-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)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C30H26F4N6O4/c1-15(41)27-19-9-17(18-12-35-16(2)36-13-18)7-8-21(19)39(38-27)14-25(42)40-22(10-29(3)11-24(29)40)28(43)37-20-5-4-6-23(26(20)31)44-30(32,33)34/h4-9,12-13,22,24H,10-11,14H2,1-3H3,(H,37,43)/t22-,24+,29-/m0/s1
InChIKeyQCLOFESTXNFPOE-KNAJXNNHSA-N
XLogP5.06
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.57
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-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-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 126643627) is (1R,3S,5R)-2-[2-[3-acetyl-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-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-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)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-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 QCLOFESTXNFPOE-KNAJXNNHSA-N. The full InChI is InChI=1S/C30H26F4N6O4/c1-15(41)27-19-9-17(18-12-35-16(2)36-13-18)7-8-21(19)39(38-27)14-25(42)40-22(10-29(3)11-24(29)40)28(43)37-20-5-4-6-23(26(20)31)44-30(32,33)34/h4-9,12-13,22,24H,10-11,14H2,1-3H3,(H,37,43)/t22-,24+,29-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-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-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 610.57 g/mol, XLogP of 5.06, 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-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 126643627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).