(4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

C35H38ClF3N6O7S — CID 123273145

IUPAC(4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCC/C=C\[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)CC(=O)N4C3)cc(-n3ccc(C(F)(F)F)n3)nc2c1Cl
InChIInChI=1S/C35H38ClF3N6O7S/c1-43-13-6-4-3-5-7-20-17-34(20,33(48)42-53(49,50)22-8-9-22)18-29(46)44-19-21(15-24(44)32(43)47)52-26-16-28(45-14-12-27(41-45)35(37,38)39)40-31-23(26)10-11-25(51-2)30(31)36/h5,7,10-12,14,16,20-22,24H,3-4,6,8-9,13,15,17-19H2,1-2H3,(H,42,48)/b7-5-/t20-,21+,24+,34-/m1/s1
InChIKeyJSHULMIRXQZLLS-XARXGDKUSA-N
MW779.24 g/mol
LogP4.65
Rot. Bonds7

About (4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

(4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 123273145) has the molecular formula C35H38ClF3N6O7S and a molecular weight of 779.24 g/mol. Its IUPAC name is (4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
PubChem CID123273145
Molecular FormulaC35H38ClF3N6O7S
Molecular Weight779.24 g/mol
Exact Mass778.22
IUPAC Name(4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCC/C=C\[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)CC(=O)N4C3)cc(-n3ccc(C(F)(F)F)n3)nc2c1Cl
InChIInChI=1S/C35H38ClF3N6O7S/c1-43-13-6-4-3-5-7-20-17-34(20,33(48)42-53(49,50)22-8-9-22)18-29(46)44-19-21(15-24(44)32(43)47)52-26-16-28(45-14-12-27(41-45)35(37,38)39)40-31-23(26)10-11-25(51-2)30(31)36/h5,7,10-12,14,16,20-22,24H,3-4,6,8-9,13,15,17-19H2,1-2H3,(H,42,48)/b7-5-/t20-,21+,24+,34-/m1/s1
InChIKeyJSHULMIRXQZLLS-XARXGDKUSA-N
XLogP4.65
TPSA153.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500779.24
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The IUPAC name of (4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 123273145) is (4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.
What is the SMILES notation for (4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The canonical SMILES for (4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is COc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCC/C=C\[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)CC(=O)N4C3)cc(-n3ccc(C(F)(F)F)n3)nc2c1Cl.
What is the InChIKey of (4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The InChIKey is JSHULMIRXQZLLS-XARXGDKUSA-N. The full InChI is InChI=1S/C35H38ClF3N6O7S/c1-43-13-6-4-3-5-7-20-17-34(20,33(48)42-53(49,50)22-8-9-22)18-29(46)44-19-21(15-24(44)32(43)47)52-26-16-28(45-14-12-27(41-45)35(37,38)39)40-31-23(26)10-11-25(51-2)30(31)36/h5,7,10-12,14,16,20-22,24H,3-4,6,8-9,13,15,17-19H2,1-2H3,(H,42,48)/b7-5-/t20-,21+,24+,34-/m1/s1.
What are the key properties of (4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
(4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 779.24 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 123273145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).