7-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-ethyl-N-(trifluoromethyl)heptanamide

C40H43F6N7O4 — CID 158837451

IUPAC7-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-ethyl-N-(trifluoromethyl)heptanamide
SMILESCCN(C(=O)CCCCCCc1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Cc3nc(C(F)(F)F)ccc3C)c12)C(F)(F)F
InChIInChI=1S/C40H43F6N7O4/c1-5-51(40(44,45)46)35(56)11-9-7-6-8-10-25-14-26(28-19-47-24(4)48-20-28)15-29-37(23(3)54)50-52(38(25)29)21-36(57)53-31-16-27(31)17-32(53)33(55)18-30-22(2)12-13-34(49-30)39(41,42)43/h12-15,19-20,27,31-32H,5-11,16-18,21H2,1-4H3/t27-,31-,32+/m1/s1
InChIKeyDSSJIBGSGVGNQU-HPENDQLSSA-N
MW799.82 g/mol
LogP7.39
Rot. Bonds15

About 7-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-ethyl-N-(trifluoromethyl)heptanamide

7-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-ethyl-N-(trifluoromethyl)heptanamide (PubChem CID 158837451) has the molecular formula C40H43F6N7O4 and a molecular weight of 799.82 g/mol. Its IUPAC name is 7-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-ethyl-N-(trifluoromethyl)heptanamide.

Molecular Properties

Compound Name7-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-ethyl-N-(trifluoromethyl)heptanamide
PubChem CID158837451
Molecular FormulaC40H43F6N7O4
Molecular Weight799.82 g/mol
Exact Mass799.33
IUPAC Name7-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-ethyl-N-(trifluoromethyl)heptanamide
SMILESCCN(C(=O)CCCCCCc1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Cc3nc(C(F)(F)F)ccc3C)c12)C(F)(F)F
InChIInChI=1S/C40H43F6N7O4/c1-5-51(40(44,45)46)35(56)11-9-7-6-8-10-25-14-26(28-19-47-24(4)48-20-28)15-29-37(23(3)54)50-52(38(25)29)21-36(57)53-31-16-27(31)17-32(53)33(55)18-30-22(2)12-13-34(49-30)39(41,42)43/h12-15,19-20,27,31-32H,5-11,16-18,21H2,1-4H3/t27-,31-,32+/m1/s1
InChIKeyDSSJIBGSGVGNQU-HPENDQLSSA-N
XLogP7.39
TPSA131.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.82
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-ethyl-N-(trifluoromethyl)heptanamide with MolForge

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Related Compounds

(1R,3S,5R)-2-[2-[3-acetyl-7-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-[3-(dimethylamino)propyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 159518983
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 167316666
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-7-prop-2-enylindazol-1-yl]acetyl]-5-[[hex-5-enoyl(methyl)amino]methyl]-N-[5-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 135319255
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-5-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 169052541
(1R,3S,5S)-2-[2-[3-acetyl-7-[(but-3-enoylamino)methyl]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 162768762
(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
CID 167676022
1-[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]ethanone
CID 158144226
(1S,5Z,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-3-oxa-10,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-5,11,13,15(26),16-pentaene-9,20-dione
CID 167540821
2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde
CID 171817438
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetyl]-5-methyl-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 157473741
1-[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-3-pyridin-3-ylpropan-1-one
CID 159765983
7-[(E)-but-2-enyl]-1-[2-[(3S,5S,6R)-6-methyl-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-5-[(pentanoylamino)methyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide
CID 170088616

Frequently Asked Questions

What is the IUPAC name of 7-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-ethyl-N-(trifluoromethyl)heptanamide?
The IUPAC name of 7-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-ethyl-N-(trifluoromethyl)heptanamide (CID 158837451) is 7-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-ethyl-N-(trifluoromethyl)heptanamide.
What is the SMILES notation for 7-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-ethyl-N-(trifluoromethyl)heptanamide?
The canonical SMILES for 7-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-ethyl-N-(trifluoromethyl)heptanamide is CCN(C(=O)CCCCCCc1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC(=O)N3[C@@H]4C[C@@H]4C[C@H]3C(=O)Cc3nc(C(F)(F)F)ccc3C)c12)C(F)(F)F.
What is the InChIKey of 7-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-ethyl-N-(trifluoromethyl)heptanamide?
The InChIKey is DSSJIBGSGVGNQU-HPENDQLSSA-N. The full InChI is InChI=1S/C40H43F6N7O4/c1-5-51(40(44,45)46)35(56)11-9-7-6-8-10-25-14-26(28-19-47-24(4)48-20-28)15-29-37(23(3)54)50-52(38(25)29)21-36(57)53-31-16-27(31)17-32(53)33(55)18-30-22(2)12-13-34(49-30)39(41,42)43/h12-15,19-20,27,31-32H,5-11,16-18,21H2,1-4H3/t27-,31-,32+/m1/s1.
What are the key properties of 7-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-ethyl-N-(trifluoromethyl)heptanamide?
7-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-ethyl-N-(trifluoromethyl)heptanamide has a molecular weight of 799.82 g/mol, XLogP of 7.39, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1-[2-[(1R,3S,5R)-3-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-7-yl]-N-ethyl-N-(trifluoromethyl)heptanamide is sourced from PubChem (CID 158837451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).