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

C34H37ClF3N7O7S — CID 91461268

IUPAC(4R,6S,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCCC=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/C34H37ClF3N7O7S/c1-43-13-6-4-3-5-7-19-17-33(19,31(47)42-53(49,50)21-8-9-21)40-32(48)44-18-20(15-23(44)30(43)46)52-25-16-27(45-14-12-26(41-45)34(36,37)38)39-29-22(25)10-11-24(51-2)28(29)35/h5,7,10-12,14,16,19-21,23H,3-4,6,8-9,13,15,17-18H2,1-2H3,(H,40,48)(H,42,47)/t19-,20+,23+,33-/m1/s1
InChIKeyXQSRVXWTSUEDGT-ZQVNYZBKSA-N
MW780.23 g/mol
LogP4.20
Rot. Bonds7

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

(4R,6S,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 91461268) has the molecular formula C34H37ClF3N7O7S and a molecular weight of 780.23 g/mol. Its IUPAC name is (4R,6S,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(4R,6S,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
PubChem CID91461268
Molecular FormulaC34H37ClF3N7O7S
Molecular Weight780.23 g/mol
Exact Mass779.21
IUPAC Name(4R,6S,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
SMILESCOc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCCC=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/C34H37ClF3N7O7S/c1-43-13-6-4-3-5-7-19-17-33(19,31(47)42-53(49,50)21-8-9-21)40-32(48)44-18-20(15-23(44)30(43)46)52-25-16-27(45-14-12-26(41-45)34(36,37)38)39-29-22(25)10-11-24(51-2)28(29)35/h5,7,10-12,14,16,19-21,23H,3-4,6,8-9,13,15,17-18H2,1-2H3,(H,40,48)(H,42,47)/t19-,20+,23+,33-/m1/s1
InChIKeyXQSRVXWTSUEDGT-ZQVNYZBKSA-N
XLogP4.20
TPSA165.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500780.23
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4R,6S,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-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,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The IUPAC name of (4R,6S,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 91461268) is (4R,6S,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.
What is the SMILES notation for (4R,6S,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The canonical SMILES for (4R,6S,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is COc1ccc2c(O[C@H]3C[C@H]4C(=O)N(C)CCCCC=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,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
The InChIKey is XQSRVXWTSUEDGT-ZQVNYZBKSA-N. The full InChI is InChI=1S/C34H37ClF3N7O7S/c1-43-13-6-4-3-5-7-19-17-33(19,31(47)42-53(49,50)21-8-9-21)40-32(48)44-18-20(15-23(44)30(43)46)52-25-16-27(45-14-12-26(41-45)34(36,37)38)39-29-22(25)10-11-24(51-2)28(29)35/h5,7,10-12,14,16,19-21,23H,3-4,6,8-9,13,15,17-18H2,1-2H3,(H,40,48)(H,42,47)/t19-,20+,23+,33-/m1/s1.
What are the key properties of (4R,6S,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?
(4R,6S,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 780.23 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,15S,17S)-17-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-N-cyclopropylsulfonyl-13-methyl-2,14-dioxo-1,3,13-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 91461268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).