(1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide

C36H44F3N7O7S — CID 68955845

IUPAC(1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
SMILESCOc1ccc2c(OCC[C@@H]3NC(=O)N(C)CCCC/C=C\[C@@H]4C[C@@]4(C(=O)NS(=O)(=O)C4(C)CC4)NC3=O)cc(-c3cc(C(F)(F)F)nn3C)nc2c1C
InChIInChI=1S/C36H44F3N7O7S/c1-21-27(52-5)12-11-23-28(18-25(40-30(21)23)26-19-29(36(37,38)39)43-46(26)4)53-17-13-24-31(47)42-35(32(48)44-54(50,51)34(2)14-15-34)20-22(35)10-8-6-7-9-16-45(3)33(49)41-24/h8,10-12,18-19,22,24H,6-7,9,13-17,20H2,1-5H3,(H,41,49)(H,42,47)(H,44,48)/b10-8-/t22-,24+,35-/m1/s1
InChIKeyYGCCUFYFJJRECC-BISGITSYSA-N
MW775.85 g/mol
LogP4.36
Rot. Bonds9

About (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide

(1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide (PubChem CID 68955845) has the molecular formula C36H44F3N7O7S and a molecular weight of 775.85 g/mol. Its IUPAC name is (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide.

Molecular Properties

Compound Name(1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
PubChem CID68955845
Molecular FormulaC36H44F3N7O7S
Molecular Weight775.85 g/mol
Exact Mass775.30
IUPAC Name(1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide
SMILESCOc1ccc2c(OCC[C@@H]3NC(=O)N(C)CCCC/C=C\[C@@H]4C[C@@]4(C(=O)NS(=O)(=O)C4(C)CC4)NC3=O)cc(-c3cc(C(F)(F)F)nn3C)nc2c1C
InChIInChI=1S/C36H44F3N7O7S/c1-21-27(52-5)12-11-23-28(18-25(40-30(21)23)26-19-29(36(37,38)39)43-46(26)4)53-17-13-24-31(47)42-35(32(48)44-54(50,51)34(2)14-15-34)20-22(35)10-8-6-7-9-16-45(3)33(49)41-24/h8,10-12,18-19,22,24H,6-7,9,13-17,20H2,1-5H3,(H,41,49)(H,42,47)(H,44,48)/b10-8-/t22-,24+,35-/m1/s1
InChIKeyYGCCUFYFJJRECC-BISGITSYSA-N
XLogP4.36
TPSA173.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500775.85
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide?
The IUPAC name of (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide (CID 68955845) is (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide.
What is the SMILES notation for (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide?
The canonical SMILES for (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide is COc1ccc2c(OCC[C@@H]3NC(=O)N(C)CCCC/C=C\[C@@H]4C[C@@]4(C(=O)NS(=O)(=O)C4(C)CC4)NC3=O)cc(-c3cc(C(F)(F)F)nn3C)nc2c1C.
What is the InChIKey of (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide?
The InChIKey is YGCCUFYFJJRECC-BISGITSYSA-N. The full InChI is InChI=1S/C36H44F3N7O7S/c1-21-27(52-5)12-11-23-28(18-25(40-30(21)23)26-19-29(36(37,38)39)43-46(26)4)53-17-13-24-31(47)42-35(32(48)44-54(50,51)34(2)14-15-34)20-22(35)10-8-6-7-9-16-45(3)33(49)41-24/h8,10-12,18-19,22,24H,6-7,9,13-17,20H2,1-5H3,(H,41,49)(H,42,47)(H,44,48)/b10-8-/t22-,24+,35-/m1/s1.
What are the key properties of (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide?
(1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide has a molecular weight of 775.85 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,12Z,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide is sourced from PubChem (CID 68955845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).