(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-2-azabicyclo[3.2.0]heptane-3-carboxamide

C35H37FN6O3 — CID 167213191

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-2-azabicyclo[3.2.0]heptane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC/C(F)=C(/C)c3ccccc3)C[C@@]3(C)CC[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H37FN6O3/c1-20-13-25(26-16-37-23(4)38-17-26)14-27-32(22(3)43)40-41(33(20)27)19-31(44)42-29(15-35(5)12-11-30(35)42)34(45)39-18-28(36)21(2)24-9-7-6-8-10-24/h6-10,13-14,16-17,29-30H,11-12,15,18-19H2,1-5H3,(H,39,45)/b28-21+/t29-,30+,35+/m0/s1
InChIKeyZUGGDHWRFOJZMM-OFCATGTOSA-N
MW608.72 g/mol
LogP5.60
Rot. Bonds8

About (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-2-azabicyclo[3.2.0]heptane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-2-azabicyclo[3.2.0]heptane-3-carboxamide (PubChem CID 167213191) has the molecular formula C35H37FN6O3 and a molecular weight of 608.72 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-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-2-azabicyclo[3.2.0]heptane-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-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-2-azabicyclo[3.2.0]heptane-3-carboxamide
PubChem CID167213191
Molecular FormulaC35H37FN6O3
Molecular Weight608.72 g/mol
Exact Mass608.29
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-2-azabicyclo[3.2.0]heptane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC/C(F)=C(/C)c3ccccc3)C[C@@]3(C)CC[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C35H37FN6O3/c1-20-13-25(26-16-37-23(4)38-17-26)14-27-32(22(3)43)40-41(33(20)27)19-31(44)42-29(15-35(5)12-11-30(35)42)34(45)39-18-28(36)21(2)24-9-7-6-8-10-24/h6-10,13-14,16-17,29-30H,11-12,15,18-19H2,1-5H3,(H,39,45)/b28-21+/t29-,30+,35+/m0/s1
InChIKeyZUGGDHWRFOJZMM-OFCATGTOSA-N
XLogP5.60
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.72
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-2-azabicyclo[3.2.0]heptane-3-carboxamide with MolForge

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Related Compounds

(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-(3-phenylpropyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 135318095
(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,3-diphenylpropan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 146435648
(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[(1R)-1-phenylethyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166697017
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,3-diphenylpropan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 135317798
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(4-fluorophenyl)methyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 135318154
(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[(4-methylphenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166697072
(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[(3-methylphenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166697034
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-pentyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 142420419
(3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(1,4-diphenylbutan-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 167212575
(1R,3S,5R)-2-[2-[3-(1-hydroxyethyl)-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-N-[(4-methylphenyl)methyl]-2-azabicyclo[3.2.0]heptane-3-carboxamide
CID 167212975
(1R,3S)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 126643092
(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

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-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-2-azabicyclo[3.2.0]heptane-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-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-2-azabicyclo[3.2.0]heptane-3-carboxamide (CID 167213191) is (1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-2-azabicyclo[3.2.0]heptane-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-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-2-azabicyclo[3.2.0]heptane-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-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-2-azabicyclo[3.2.0]heptane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC/C(F)=C(/C)c3ccccc3)C[C@@]3(C)CC[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-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-2-azabicyclo[3.2.0]heptane-3-carboxamide?
The InChIKey is ZUGGDHWRFOJZMM-OFCATGTOSA-N. The full InChI is InChI=1S/C35H37FN6O3/c1-20-13-25(26-16-37-23(4)38-17-26)14-27-32(22(3)43)40-41(33(20)27)19-31(44)42-29(15-35(5)12-11-30(35)42)34(45)39-18-28(36)21(2)24-9-7-6-8-10-24/h6-10,13-14,16-17,29-30H,11-12,15,18-19H2,1-5H3,(H,39,45)/b28-21+/t29-,30+,35+/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-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-2-azabicyclo[3.2.0]heptane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-2-azabicyclo[3.2.0]heptane-3-carboxamide has a molecular weight of 608.72 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(E)-2-fluoro-3-phenylbut-2-enyl]-5-methyl-2-azabicyclo[3.2.0]heptane-3-carboxamide is sourced from PubChem (CID 167213191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).