(1R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-11-methyl-5-[(1-methylpyrazol-3-yl)methylamino]-10-oxa-2,8-diaza-14-azoniatetracyclo[12.1.1.02,12.04,9]hexadeca-4,6,8,14-tetraen-3-one

C26H25F5N7O2+ — CID 177333602

IUPAC(1R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-11-methyl-5-[(1-methylpyrazol-3-yl)methylamino]-10-oxa-2,8-diaza-14-azoniatetracyclo[12.1.1.02,12.04,9]hexadeca-4,6,8,14-tetraen-3-one
SMILESCc1c(F)c(N)cc(-c2nc3c(c(NCc4ccn(C)n4)c2F)C(=O)N2C(C[N+]4=C[C@H]2C4)C(C)O3)c1C(F)(F)F
InChIInChI=1S/C26H24F5N7O2/c1-11-19(26(29,30)31)15(6-16(32)20(11)27)22-21(28)23(33-7-13-4-5-36(3)35-13)18-24(34-22)40-12(2)17-10-37-8-14(9-37)38(17)25(18)39/h4-6,8,12,14,17H,7,9-10,32H2,1-3H3/p+1/t12?,14-,17?/m0/s1
InChIKeyOKPQQTCBKKNPLJ-TVIZTDCDSA-O
MW562.52 g/mol
LogP3.35
Rot. Bonds4

About (1R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-11-methyl-5-[(1-methylpyrazol-3-yl)methylamino]-10-oxa-2,8-diaza-14-azoniatetracyclo[12.1.1.02,12.04,9]hexadeca-4,6,8,14-tetraen-3-one

(1R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-11-methyl-5-[(1-methylpyrazol-3-yl)methylamino]-10-oxa-2,8-diaza-14-azoniatetracyclo[12.1.1.02,12.04,9]hexadeca-4,6,8,14-tetraen-3-one (PubChem CID 177333602) has the molecular formula C26H25F5N7O2+ and a molecular weight of 562.52 g/mol. Its IUPAC name is (1R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-11-methyl-5-[(1-methylpyrazol-3-yl)methylamino]-10-oxa-2,8-diaza-14-azoniatetracyclo[12.1.1.02,12.04,9]hexadeca-4,6,8,14-tetraen-3-one.

Molecular Properties

Compound Name(1R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-11-methyl-5-[(1-methylpyrazol-3-yl)methylamino]-10-oxa-2,8-diaza-14-azoniatetracyclo[12.1.1.02,12.04,9]hexadeca-4,6,8,14-tetraen-3-one
PubChem CID177333602
Molecular FormulaC26H25F5N7O2+
Molecular Weight562.52 g/mol
Exact Mass562.20
IUPAC Name(1R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-11-methyl-5-[(1-methylpyrazol-3-yl)methylamino]-10-oxa-2,8-diaza-14-azoniatetracyclo[12.1.1.02,12.04,9]hexadeca-4,6,8,14-tetraen-3-one
SMILESCc1c(F)c(N)cc(-c2nc3c(c(NCc4ccn(C)n4)c2F)C(=O)N2C(C[N+]4=C[C@H]2C4)C(C)O3)c1C(F)(F)F
InChIInChI=1S/C26H24F5N7O2/c1-11-19(26(29,30)31)15(6-16(32)20(11)27)22-21(28)23(33-7-13-4-5-36(3)35-13)18-24(34-22)40-12(2)17-10-37-8-14(9-37)38(17)25(18)39/h4-6,8,12,14,17H,7,9-10,32H2,1-3H3/p+1/t12?,14-,17?/m0/s1
InChIKeyOKPQQTCBKKNPLJ-TVIZTDCDSA-O
XLogP3.35
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.52
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-11-methyl-5-[(1-methylpyrazol-3-yl)methylamino]-10-oxa-2,8-diaza-14-azoniatetracyclo[12.1.1.02,12.04,9]hexadeca-4,6,8,14-tetraen-3-one with MolForge

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Related Compounds

N-[3-(6-ethoxy-5-morpholin-4-ylpyridin-3-yl)-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 90456442
2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]indazole-4-carboxamide
CID 138671152
2-methyl-N-[(3S,6R)-6-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]oxan-3-yl]pyrazolo[1,5-a]pyridine-4-carboxamide
CID 138671187
3-methyl-7-(4-morpholin-4-ylphenyl)-5-[2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-one
CID 66959725
2-[3-[4-[(dimethylamino)methyl]-2-(morpholin-4-ylmethyl)phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide
CID 59190488
N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoro-2-[3-[4-formyl-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carboxamide
CID 87493199
N-[4-[4-[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[(4-propylpiperazin-1-yl)methyl]phenyl]phenoxy]-3-pyridinyl]-4-oxobutyl]cyclohexyl]-1,5-dimethylpyrazole-3-carboxamide
CID 90436098
6-[1-(2-hydroxypropyl)pyrazol-3-yl]-N-[7-[2-pyridin-2-yloxy-5-(trifluoromethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]pyridine-3-carboxamide
CID 123258832
N-ethyl-2-methoxy-5-[4-methyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7,8,10,11-tetrahydropyrido[3,2-f][1,4]oxazonin-2-yl]pyridine-3-carboxamide
CID 129212888
2-[4-[[3-[1-Methyl-3-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxypyridine-3-carboxamide
CID 130248734
2-[6-[[3-(1,5-Dimethylpyrazol-4-yl)-5-(trifluoromethyl)benzoyl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
CID 130249013
2-[4-[[3-(1,3-Dimethylpyrazol-4-yl)-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]oxypyridine-3-carboxamide
CID 130249170

Frequently Asked Questions

What is the IUPAC name of (1R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-11-methyl-5-[(1-methylpyrazol-3-yl)methylamino]-10-oxa-2,8-diaza-14-azoniatetracyclo[12.1.1.02,12.04,9]hexadeca-4,6,8,14-tetraen-3-one?
The IUPAC name of (1R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-11-methyl-5-[(1-methylpyrazol-3-yl)methylamino]-10-oxa-2,8-diaza-14-azoniatetracyclo[12.1.1.02,12.04,9]hexadeca-4,6,8,14-tetraen-3-one (CID 177333602) is (1R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-11-methyl-5-[(1-methylpyrazol-3-yl)methylamino]-10-oxa-2,8-diaza-14-azoniatetracyclo[12.1.1.02,12.04,9]hexadeca-4,6,8,14-tetraen-3-one.
What is the SMILES notation for (1R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-11-methyl-5-[(1-methylpyrazol-3-yl)methylamino]-10-oxa-2,8-diaza-14-azoniatetracyclo[12.1.1.02,12.04,9]hexadeca-4,6,8,14-tetraen-3-one?
The canonical SMILES for (1R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-11-methyl-5-[(1-methylpyrazol-3-yl)methylamino]-10-oxa-2,8-diaza-14-azoniatetracyclo[12.1.1.02,12.04,9]hexadeca-4,6,8,14-tetraen-3-one is Cc1c(F)c(N)cc(-c2nc3c(c(NCc4ccn(C)n4)c2F)C(=O)N2C(C[N+]4=C[C@H]2C4)C(C)O3)c1C(F)(F)F.
What is the InChIKey of (1R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-11-methyl-5-[(1-methylpyrazol-3-yl)methylamino]-10-oxa-2,8-diaza-14-azoniatetracyclo[12.1.1.02,12.04,9]hexadeca-4,6,8,14-tetraen-3-one?
The InChIKey is OKPQQTCBKKNPLJ-TVIZTDCDSA-O. The full InChI is InChI=1S/C26H24F5N7O2/c1-11-19(26(29,30)31)15(6-16(32)20(11)27)22-21(28)23(33-7-13-4-5-36(3)35-13)18-24(34-22)40-12(2)17-10-37-8-14(9-37)38(17)25(18)39/h4-6,8,12,14,17H,7,9-10,32H2,1-3H3/p+1/t12?,14-,17?/m0/s1.
What are the key properties of (1R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-11-methyl-5-[(1-methylpyrazol-3-yl)methylamino]-10-oxa-2,8-diaza-14-azoniatetracyclo[12.1.1.02,12.04,9]hexadeca-4,6,8,14-tetraen-3-one?
(1R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-11-methyl-5-[(1-methylpyrazol-3-yl)methylamino]-10-oxa-2,8-diaza-14-azoniatetracyclo[12.1.1.02,12.04,9]hexadeca-4,6,8,14-tetraen-3-one has a molecular weight of 562.52 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-6-fluoro-11-methyl-5-[(1-methylpyrazol-3-yl)methylamino]-10-oxa-2,8-diaza-14-azoniatetracyclo[12.1.1.02,12.04,9]hexadeca-4,6,8,14-tetraen-3-one is sourced from PubChem (CID 177333602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).