N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[(1R,5S)-8-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzamide

C30H36F3N5O3 — CID 171086157

IUPACN-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[(1R,5S)-8-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCOc1cc(-c2cnn(C)c2)cc([C@@H](C)NC(=O)c2cc(N3C[C@H]4CC[C@@H](C3)N4C[C@@H](O)C(F)(F)F)ccc2C)c1
InChIInChI=1S/C30H36F3N5O3/c1-18-5-6-23(37-15-24-7-8-25(16-37)38(24)17-28(39)30(31,32)33)12-27(18)29(40)35-19(2)20-9-21(11-26(10-20)41-4)22-13-34-36(3)14-22/h5-6,9-14,19,24-25,28,39H,7-8,15-17H2,1-4H3,(H,35,40)/t19-,24-,25+,28-/m1/s1
InChIKeyPGNZVRIYZYOIRN-BBUZLNLBSA-N
MW571.64 g/mol
LogP4.47
Rot. Bonds8

About N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[(1R,5S)-8-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzamide

N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[(1R,5S)-8-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 171086157) has the molecular formula C30H36F3N5O3 and a molecular weight of 571.64 g/mol. Its IUPAC name is N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[(1R,5S)-8-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[(1R,5S)-8-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID171086157
Molecular FormulaC30H36F3N5O3
Molecular Weight571.64 g/mol
Exact Mass571.28
IUPAC NameN-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[(1R,5S)-8-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCOc1cc(-c2cnn(C)c2)cc([C@@H](C)NC(=O)c2cc(N3C[C@H]4CC[C@@H](C3)N4C[C@@H](O)C(F)(F)F)ccc2C)c1
InChIInChI=1S/C30H36F3N5O3/c1-18-5-6-23(37-15-24-7-8-25(16-37)38(24)17-28(39)30(31,32)33)12-27(18)29(40)35-19(2)20-9-21(11-26(10-20)41-4)22-13-34-36(3)14-22/h5-6,9-14,19,24-25,28,39H,7-8,15-17H2,1-4H3,(H,35,40)/t19-,24-,25+,28-/m1/s1
InChIKeyPGNZVRIYZYOIRN-BBUZLNLBSA-N
XLogP4.47
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.64
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[(1R,5S)-8-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzamide with MolForge

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Related Compounds

N-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-[1-(methoxymethyl)pyrazol-4-yl]phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
CID 171109183
N-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
CID 171109185
5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]ethyl]benzamide
CID 172285921
5-[2-(dimethylamino)ethoxy]-N-[(1R)-1-[3-(1-ethylpyrazol-3-yl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]ethyl]-2-methylbenzamide
CID 172285928
N-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
CID 172285995
N-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
CID 172286032
N-[(1R)-1-[3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(1-ethylpyrazol-3-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
CID 172286060
N-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-(1-ethylpyrazol-3-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
CID 172286063
N-[(1R)-1-[3-[1-(2,2-difluoroethyl)pyrazol-3-yl]-5-(1-ethylpyrazol-3-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
CID 172286064
N-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-3-yl]-5-(1-ethylpyrazol-3-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
CID 172286072
N-[(1R)-1-[3-[1-(difluoromethyl)pyrazol-4-yl]-5-(1-methylpyrazol-3-yl)phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
CID 172286101
N-[(1R)-1-[3-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-[1-(2-methoxyethyl)pyrazol-4-yl]phenyl]ethyl]-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
CID 172286110

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[(1R,5S)-8-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[(1R,5S)-8-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzamide (CID 171086157) is N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[(1R,5S)-8-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[(1R,5S)-8-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[(1R,5S)-8-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzamide is COc1cc(-c2cnn(C)c2)cc([C@@H](C)NC(=O)c2cc(N3C[C@H]4CC[C@@H](C3)N4C[C@@H](O)C(F)(F)F)ccc2C)c1.
What is the InChIKey of N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[(1R,5S)-8-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is PGNZVRIYZYOIRN-BBUZLNLBSA-N. The full InChI is InChI=1S/C30H36F3N5O3/c1-18-5-6-23(37-15-24-7-8-25(16-37)38(24)17-28(39)30(31,32)33)12-27(18)29(40)35-19(2)20-9-21(11-26(10-20)41-4)22-13-34-36(3)14-22/h5-6,9-14,19,24-25,28,39H,7-8,15-17H2,1-4H3,(H,35,40)/t19-,24-,25+,28-/m1/s1.
What are the key properties of N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[(1R,5S)-8-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzamide?
N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[(1R,5S)-8-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 571.64 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-methoxy-5-(1-methylpyrazol-4-yl)phenyl]ethyl]-2-methyl-5-[(1R,5S)-8-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 171086157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).