(3S,8R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-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

C26H30F5N7O2 — CID 177333529

IUPAC(3S,8R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-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)CNCC[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C26H30F5N7O2/c1-12-10-33-7-5-13(2)40-25-18(24(39)35-12)23(34-11-15-6-8-38(4)37-15)21(28)22(36-25)16-9-17(32)20(27)14(3)19(16)26(29,30)31/h6,8-9,12-13,33H,5,7,10-11,32H2,1-4H3,(H,34,36)(H,35,39)/t12-,13+/m1/s1
InChIKeyHZBWCRNGCGIRTC-OLZOCXBDSA-N
MW567.56 g/mol
LogP4.16
Rot. Bonds4

About (3S,8R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-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]-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 177333529) has the molecular formula C26H30F5N7O2 and a molecular weight of 567.56 g/mol. Its IUPAC name is (3S,8R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-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]-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 CID177333529
Molecular FormulaC26H30F5N7O2
Molecular Weight567.56 g/mol
Exact Mass567.24
IUPAC Name(3S,8R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-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)CNCC[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C26H30F5N7O2/c1-12-10-33-7-5-13(2)40-25-18(24(39)35-12)23(34-11-15-6-8-38(4)37-15)21(28)22(36-25)16-9-17(32)20(27)14(3)19(16)26(29,30)31/h6,8-9,12-13,33H,5,7,10-11,32H2,1-4H3,(H,34,36)(H,35,39)/t12-,13+/m1/s1
InChIKeyHZBWCRNGCGIRTC-OLZOCXBDSA-N
XLogP4.16
TPSA119.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.56
LogP ≤ 54.16
H-Bond Donors ≤ 54
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]-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

N-(2-(((1-phenyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)carbonyl)amino)ethyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 46865791
6-Ethoxy-N-[2-({[1-phenyl-3-(trifluoromethyl)-1Hpyrazol-4-yl]carbonyl}amino)ethyl]pyridine-3-carboxamide
CID 46885191
5-(1-Methyl-1H-pyrazol-5-yl)-2-[(phenyl methyl)oxy]-N-3-pyridinylbenzamide
CID 67107000
N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-methoxynicotinamide
CID 24790310
N-(2-{[(4-Ethoxyphenyl)carbonyl]amino}ethyl)-1-pyridin-4-yl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 46884952
N-[2-(2-ethoxy-4-pyridinyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(trifluoromethyl)benzamide
CID 177049812
N-[2-(2-ethoxy-4-pyridinyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methyl-5-(trifluoromethyl)benzamide
CID 177051182
N-[2-(2-ethoxy-4-pyridinyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-methyl-5-(trifluoromethyl)benzamide
CID 177051766
N-[2-(2-ethoxy-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide
CID 177051793
5-benzyl-N-(2-(1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamido)ethyl)-6-(2,2,2-trifluoroethoxy)nicotinamide
CID 24782456
N-[2-[(3-methoxy-1-phenylpyrazole-4-carbonyl)amino]ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 24782697
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]-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]-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 177333529) is (3S,8R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-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]-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]-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)CNCC[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]-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 HZBWCRNGCGIRTC-OLZOCXBDSA-N. The full InChI is InChI=1S/C26H30F5N7O2/c1-12-10-33-7-5-13(2)40-25-18(24(39)35-12)23(34-11-15-6-8-38(4)37-15)21(28)22(36-25)16-9-17(32)20(27)14(3)19(16)26(29,30)31/h6,8-9,12-13,33H,5,7,10-11,32H2,1-4H3,(H,34,36)(H,35,39)/t12-,13+/m1/s1.
What are the key properties of (3S,8R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-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]-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 567.56 g/mol, XLogP of 4.16, 4 rotatable bonds, 4 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]-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 177333529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).