(3S)-15-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-[(1-ethylpyrazol-3-yl)methylamino]-14-fluoro-3-methyl-5-methylidene-2-oxa-7,10,16-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one

C28H32F5N7O2 — CID 177334029

IUPAC(3S)-15-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-[(1-ethylpyrazol-3-yl)methylamino]-14-fluoro-3-methyl-5-methylidene-2-oxa-7,10,16-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
SMILESC=C1CNCCNC(=O)c2c(nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c2NCc2ccn(CC)n2)O[C@@H](C)C1
InChIInChI=1S/C28H32F5N7O2/c1-5-40-9-6-17(39-40)13-37-25-20-26(41)36-8-7-35-12-14(2)10-15(3)42-27(20)38-24(23(25)30)18-11-19(34)22(29)16(4)21(18)28(31,32)33/h6,9,11,15,35H,2,5,7-8,10,12-13,34H2,1,3-4H3,(H,36,41)(H,37,38)/t15-/m0/s1
InChIKeyDIMURXSHMNKLKE-HNNXBMFYSA-N
MW593.60 g/mol
LogP4.81
Rot. Bonds5

About (3S)-15-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-[(1-ethylpyrazol-3-yl)methylamino]-14-fluoro-3-methyl-5-methylidene-2-oxa-7,10,16-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one

(3S)-15-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-[(1-ethylpyrazol-3-yl)methylamino]-14-fluoro-3-methyl-5-methylidene-2-oxa-7,10,16-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one (PubChem CID 177334029) has the molecular formula C28H32F5N7O2 and a molecular weight of 593.60 g/mol. Its IUPAC name is (3S)-15-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-[(1-ethylpyrazol-3-yl)methylamino]-14-fluoro-3-methyl-5-methylidene-2-oxa-7,10,16-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one.

Molecular Properties

Compound Name(3S)-15-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-[(1-ethylpyrazol-3-yl)methylamino]-14-fluoro-3-methyl-5-methylidene-2-oxa-7,10,16-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
PubChem CID177334029
Molecular FormulaC28H32F5N7O2
Molecular Weight593.60 g/mol
Exact Mass593.25
IUPAC Name(3S)-15-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-[(1-ethylpyrazol-3-yl)methylamino]-14-fluoro-3-methyl-5-methylidene-2-oxa-7,10,16-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
SMILESC=C1CNCCNC(=O)c2c(nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c2NCc2ccn(CC)n2)O[C@@H](C)C1
InChIInChI=1S/C28H32F5N7O2/c1-5-40-9-6-17(39-40)13-37-25-20-26(41)36-8-7-35-12-14(2)10-15(3)42-27(20)38-24(23(25)30)18-11-19(34)22(29)16(4)21(18)28(31,32)33/h6,9,11,15,35H,2,5,7-8,10,12-13,34H2,1,3-4H3,(H,36,41)(H,37,38)/t15-/m0/s1
InChIKeyDIMURXSHMNKLKE-HNNXBMFYSA-N
XLogP4.81
TPSA119.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.60
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-15-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-[(1-ethylpyrazol-3-yl)methylamino]-14-fluoro-3-methyl-5-methylidene-2-oxa-7,10,16-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one with MolForge

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Related Compounds

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]-2-methyl-5-(trifluoromethyl)benzamide
CID 177051182
N-[2-(2-ethoxy-4-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]-3-(trifluoromethyl)benzamide
CID 177051793
N-[3-(3-fluoro-2-methoxy-4-pyridinyl)-1-methylpyrazol-4-yl]-2-(trifluoromethyl)benzamide
CID 177658398
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
5-phenyl-N-(2-(1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamido)ethyl)-6-(2,2,2-trifluoroethoxy)nicotinamide
CID 24782952
N-(2-(1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamido)ethyl)-5-propyl-6-(2,2,2-trifluoroethoxy)nicotinamide
CID 24782954
5-(6-(difluoromethoxy)-2-methyl-5-(1-(pyridin-2-yl)cyclopropylcarbamoyl)pyridin-3-yl)-4-fluoro-2-(4-fluorophenyl)-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 46842545
N-[4-(2-aminoethoxy)-3-(2-methylpyrazol-3-yl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 57814669
6-ethoxy-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-2-propylpyridine-3-carboxamide
CID 57963644

Frequently Asked Questions

What is the IUPAC name of (3S)-15-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-[(1-ethylpyrazol-3-yl)methylamino]-14-fluoro-3-methyl-5-methylidene-2-oxa-7,10,16-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?
The IUPAC name of (3S)-15-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-[(1-ethylpyrazol-3-yl)methylamino]-14-fluoro-3-methyl-5-methylidene-2-oxa-7,10,16-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one (CID 177334029) is (3S)-15-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-[(1-ethylpyrazol-3-yl)methylamino]-14-fluoro-3-methyl-5-methylidene-2-oxa-7,10,16-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one.
What is the SMILES notation for (3S)-15-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-[(1-ethylpyrazol-3-yl)methylamino]-14-fluoro-3-methyl-5-methylidene-2-oxa-7,10,16-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?
The canonical SMILES for (3S)-15-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-[(1-ethylpyrazol-3-yl)methylamino]-14-fluoro-3-methyl-5-methylidene-2-oxa-7,10,16-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one is C=C1CNCCNC(=O)c2c(nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c2NCc2ccn(CC)n2)O[C@@H](C)C1.
What is the InChIKey of (3S)-15-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-[(1-ethylpyrazol-3-yl)methylamino]-14-fluoro-3-methyl-5-methylidene-2-oxa-7,10,16-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?
The InChIKey is DIMURXSHMNKLKE-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H32F5N7O2/c1-5-40-9-6-17(39-40)13-37-25-20-26(41)36-8-7-35-12-14(2)10-15(3)42-27(20)38-24(23(25)30)18-11-19(34)22(29)16(4)21(18)28(31,32)33/h6,9,11,15,35H,2,5,7-8,10,12-13,34H2,1,3-4H3,(H,36,41)(H,37,38)/t15-/m0/s1.
What are the key properties of (3S)-15-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-[(1-ethylpyrazol-3-yl)methylamino]-14-fluoro-3-methyl-5-methylidene-2-oxa-7,10,16-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one?
(3S)-15-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-[(1-ethylpyrazol-3-yl)methylamino]-14-fluoro-3-methyl-5-methylidene-2-oxa-7,10,16-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one has a molecular weight of 593.60 g/mol, XLogP of 4.81, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-15-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-[(1-ethylpyrazol-3-yl)methylamino]-14-fluoro-3-methyl-5-methylidene-2-oxa-7,10,16-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one is sourced from PubChem (CID 177334029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).