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

C35H39ClF3N7O7S — CID 122195871

IUPAC(4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[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)C5(C)CC5)NC(=O)N4C3)cc(-n3cc(C(F)(F)F)cn3)nc2c1Cl
InChIInChI=1S/C35H39ClF3N7O7S/c1-33(11-12-33)54(50,51)43-31(48)34-16-20(34)8-6-4-5-7-13-44(2)30(47)24-14-22(19-45(24)32(49)42-34)53-26-15-27(46-18-21(17-40-46)35(37,38)39)41-29-23(26)9-10-25(52-3)28(29)36/h6,8-10,15,17-18,20,22,24H,4-5,7,11-14,16,19H2,1-3H3,(H,42,49)(H,43,48)/b8-6+/t20-,22+,24+,34-/m1/s1
InChIKeyMSZKDOVSZVHWKA-UBOBZZDOSA-N
MW794.25 g/mol
LogP4.59
Rot. Bonds7

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

(4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 122195871) has the molecular formula C35H39ClF3N7O7S and a molecular weight of 794.25 g/mol. Its IUPAC name is (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
PubChem CID122195871
Molecular FormulaC35H39ClF3N7O7S
Molecular Weight794.25 g/mol
Exact Mass793.23
IUPAC Name(4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[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)C5(C)CC5)NC(=O)N4C3)cc(-n3cc(C(F)(F)F)cn3)nc2c1Cl
InChIInChI=1S/C35H39ClF3N7O7S/c1-33(11-12-33)54(50,51)43-31(48)34-16-20(34)8-6-4-5-7-13-44(2)30(47)24-14-22(19-45(24)32(49)42-34)53-26-15-27(46-18-21(17-40-46)35(37,38)39)41-29-23(26)9-10-25(52-3)28(29)36/h6,8-10,15,17-18,20,22,24H,4-5,7,11-14,16,19H2,1-3H3,(H,42,49)(H,43,48)/b8-6+/t20-,22+,24+,34-/m1/s1
InChIKeyMSZKDOVSZVHWKA-UBOBZZDOSA-N
XLogP4.59
TPSA165.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500794.25
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The IUPAC name of (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 122195871) is (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.
What is the SMILES notation for (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The canonical SMILES for (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[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)C5(C)CC5)NC(=O)N4C3)cc(-n3cc(C(F)(F)F)cn3)nc2c1Cl.
What is the InChIKey of (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The InChIKey is MSZKDOVSZVHWKA-UBOBZZDOSA-N. The full InChI is InChI=1S/C35H39ClF3N7O7S/c1-33(11-12-33)54(50,51)43-31(48)34-16-20(34)8-6-4-5-7-13-44(2)30(47)24-14-22(19-45(24)32(49)42-34)53-26-15-27(46-18-21(17-40-46)35(37,38)39)41-29-23(26)9-10-25(52-3)28(29)36/h6,8-10,15,17-18,20,22,24H,4-5,7,11-14,16,19H2,1-3H3,(H,42,49)(H,43,48)/b8-6+/t20-,22+,24+,34-/m1/s1.
What are the key properties of (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
(4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 794.25 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7E,15S,17S)-17-[8-chloro-7-methoxy-2-[4-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-13-methyl-N-(1-methylcyclopropyl)sulfonyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 122195871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).