(4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadeca-7,12-diene-4-carboxamide

C33H33ClF3N7O7S — CID 70928709

IUPAC(4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadeca-7,12-diene-4-carboxamide
SMILESCOc1ccc2c(O[C@H]3C[C@H]4C(=O)/N=C\CCC/C=C\[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)NC(=O)N4C3)cc(-n3ccc(C(F)(F)F)n3)nc2c1Cl
InChIInChI=1S/C33H33ClF3N7O7S/c1-50-23-10-9-21-24(15-26(39-28(21)27(23)34)44-13-11-25(41-44)33(35,36)37)51-19-14-22-29(45)38-12-5-3-2-4-6-18-16-32(18,40-31(47)43(22)17-19)30(46)42-52(48,49)20-7-8-20/h4,6,9-13,15,18-20,22H,2-3,5,7-8,14,16-17H2,1H3,(H,40,47)(H,42,46)/b6-4-,38-12-/t18-,19+,22+,32-/m1/s1
InChIKeyULYZFNSJBUUBET-GJKZSDBTSA-N
MW764.18 g/mol
LogP4.34
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-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadeca-7,12-diene-4-carboxamide

(4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadeca-7,12-diene-4-carboxamide (PubChem CID 70928709) has the molecular formula C33H33ClF3N7O7S and a molecular weight of 764.18 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-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadeca-7,12-diene-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-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadeca-7,12-diene-4-carboxamide
PubChem CID70928709
Molecular FormulaC33H33ClF3N7O7S
Molecular Weight764.18 g/mol
Exact Mass763.18
IUPAC Name(4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadeca-7,12-diene-4-carboxamide
SMILESCOc1ccc2c(O[C@H]3C[C@H]4C(=O)/N=C\CCC/C=C\[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)NC(=O)N4C3)cc(-n3ccc(C(F)(F)F)n3)nc2c1Cl
InChIInChI=1S/C33H33ClF3N7O7S/c1-50-23-10-9-21-24(15-26(39-28(21)27(23)34)44-13-11-25(41-44)33(35,36)37)51-19-14-22-29(45)38-12-5-3-2-4-6-18-16-32(18,40-31(47)43(22)17-19)30(46)42-52(48,49)20-7-8-20/h4,6,9-13,15,18-20,22H,2-3,5,7-8,14,16-17H2,1H3,(H,40,47)(H,42,46)/b6-4-,38-12-/t18-,19+,22+,32-/m1/s1
InChIKeyULYZFNSJBUUBET-GJKZSDBTSA-N
XLogP4.34
TPSA174.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500764.18
LogP ≤ 54.34
H-Bond Donors ≤ 52
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-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadeca-7,12-diene-4-carboxamide with MolForge

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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-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadeca-7,12-diene-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-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadeca-7,12-diene-4-carboxamide (CID 70928709) is (4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadeca-7,12-diene-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-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadeca-7,12-diene-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-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadeca-7,12-diene-4-carboxamide is COc1ccc2c(O[C@H]3C[C@H]4C(=O)/N=C\CCC/C=C\[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)NC(=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-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadeca-7,12-diene-4-carboxamide?
The InChIKey is ULYZFNSJBUUBET-GJKZSDBTSA-N. The full InChI is InChI=1S/C33H33ClF3N7O7S/c1-50-23-10-9-21-24(15-26(39-28(21)27(23)34)44-13-11-25(41-44)33(35,36)37)51-19-14-22-29(45)38-12-5-3-2-4-6-18-16-32(18,40-31(47)43(22)17-19)30(46)42-52(48,49)20-7-8-20/h4,6,9-13,15,18-20,22H,2-3,5,7-8,14,16-17H2,1H3,(H,40,47)(H,42,46)/b6-4-,38-12-/t18-,19+,22+,32-/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-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadeca-7,12-diene-4-carboxamide?
(4R,6S,7Z,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadeca-7,12-diene-4-carboxamide has a molecular weight of 764.18 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 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-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadeca-7,12-diene-4-carboxamide is sourced from PubChem (CID 70928709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).