(3S,8R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-benzyl-13-fluoro-3,8-dimethyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one

C33H36F5N7O2 — CID 177333498

IUPAC(3S,8R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-benzyl-13-fluoro-3,8-dimethyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
SMILESCc1c(F)c(N)cc(-c2nc3c(c(NCc4ccn(C)n4)c2F)C(=O)N[C@H](C)CN(Cc2ccccc2)CC[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C33H36F5N7O2/c1-18-16-45(17-21-8-6-5-7-9-21)13-10-19(2)47-32-25(31(46)41-18)30(40-15-22-11-12-44(4)43-22)28(35)29(42-32)23-14-24(39)27(34)20(3)26(23)33(36,37)38/h5-9,11-12,14,18-19H,10,13,15-17,39H2,1-4H3,(H,40,42)(H,41,46)/t18-,19+/m1/s1
InChIKeyUORMPSADVQTMDV-MOPGFXCFSA-N
MW657.69 g/mol
LogP6.07
Rot. Bonds6

About (3S,8R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-benzyl-13-fluoro-3,8-dimethyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one

(3S,8R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-benzyl-13-fluoro-3,8-dimethyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (PubChem CID 177333498) has the molecular formula C33H36F5N7O2 and a molecular weight of 657.69 g/mol. Its IUPAC name is (3S,8R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-benzyl-13-fluoro-3,8-dimethyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one.

Molecular Properties

Compound Name(3S,8R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-benzyl-13-fluoro-3,8-dimethyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
PubChem CID177333498
Molecular FormulaC33H36F5N7O2
Molecular Weight657.69 g/mol
Exact Mass657.29
IUPAC Name(3S,8R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-benzyl-13-fluoro-3,8-dimethyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
SMILESCc1c(F)c(N)cc(-c2nc3c(c(NCc4ccn(C)n4)c2F)C(=O)N[C@H](C)CN(Cc2ccccc2)CC[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C33H36F5N7O2/c1-18-16-45(17-21-8-6-5-7-9-21)13-10-19(2)47-32-25(31(46)41-18)30(40-15-22-11-12-44(4)43-22)28(35)29(42-32)23-14-24(39)27(34)20(3)26(23)33(36,37)38/h5-9,11-12,14,18-19H,10,13,15-17,39H2,1-4H3,(H,40,42)(H,41,46)/t18-,19+/m1/s1
InChIKeyUORMPSADVQTMDV-MOPGFXCFSA-N
XLogP6.07
TPSA110.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.69
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (3S,8R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-benzyl-13-fluoro-3,8-dimethyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one with MolForge

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Related Compounds

5-fluoro-N-[4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]cyclohexyl]-2-[3-[4-(3-piperazin-1-ylpropyl)phenyl]phenoxy]pyridine-3-carboxamide
CID 59190420
2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide
CID 59190479
5-(1-Methyl-1H-pyrazol-5-yl)-2-[(phenyl methyl)oxy]-N-3-pyridinylbenzamide
CID 67107000
N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
CID 138670655
N-[4-[2-[2-(3,3-difluorocyclobutyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
CID 138671231
N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
CID 138671480
N-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
CID 155347405
N-[4-[2-[2-(1,1-difluoropropan-2-yloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
CID 155791868
N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methylindazol-4-yl)acetamide
CID 165112403
N-[2-(2-ethoxy-4-pyridinyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methyl-5-(trifluoromethyl)benzamide
CID 177051182
5-benzyl-N-(2-(1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamido)ethyl)-6-(2,2,2-trifluoroethoxy)nicotinamide
CID 24782456
N-[2-[(1-phenyl-3-phenylmethoxypyrazole-4-carbonyl)amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 24782698

Frequently Asked Questions

What is the IUPAC name of (3S,8R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-benzyl-13-fluoro-3,8-dimethyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
The IUPAC name of (3S,8R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-benzyl-13-fluoro-3,8-dimethyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (CID 177333498) is (3S,8R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-benzyl-13-fluoro-3,8-dimethyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one.
What is the SMILES notation for (3S,8R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-benzyl-13-fluoro-3,8-dimethyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
The canonical SMILES for (3S,8R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-benzyl-13-fluoro-3,8-dimethyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one is Cc1c(F)c(N)cc(-c2nc3c(c(NCc4ccn(C)n4)c2F)C(=O)N[C@H](C)CN(Cc2ccccc2)CC[C@H](C)O3)c1C(F)(F)F.
What is the InChIKey of (3S,8R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-benzyl-13-fluoro-3,8-dimethyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
The InChIKey is UORMPSADVQTMDV-MOPGFXCFSA-N. The full InChI is InChI=1S/C33H36F5N7O2/c1-18-16-45(17-21-8-6-5-7-9-21)13-10-19(2)47-32-25(31(46)41-18)30(40-15-22-11-12-44(4)43-22)28(35)29(42-32)23-14-24(39)27(34)20(3)26(23)33(36,37)38/h5-9,11-12,14,18-19H,10,13,15-17,39H2,1-4H3,(H,40,42)(H,41,46)/t18-,19+/m1/s1.
What are the key properties of (3S,8R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-benzyl-13-fluoro-3,8-dimethyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
(3S,8R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-benzyl-13-fluoro-3,8-dimethyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one has a molecular weight of 657.69 g/mol, XLogP of 6.07, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-benzyl-13-fluoro-3,8-dimethyl-12-[(1-methylpyrazol-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one is sourced from PubChem (CID 177333498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).