(1R,4S,14S)-4-[2-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-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

C34H39ClF3N7O7S — CID 68958719

IUPAC(1R,4S,14S)-4-[2-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-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)CCCCC=C[C@@H]4C[C@@]4(C(=O)NS(=O)(=O)C4(C)CC4)NC3=O)cc(-n3ccc(C(F)(F)F)n3)nc2c1Cl
InChIInChI=1S/C34H39ClF3N7O7S/c1-32(13-14-32)53(49,50)43-30(47)33-19-20(33)8-6-4-5-7-15-44(2)31(48)39-22(29(46)41-33)12-17-52-24-18-26(45-16-11-25(42-45)34(36,37)38)40-28-21(24)9-10-23(51-3)27(28)35/h6,8-11,16,18,20,22H,4-5,7,12-15,17,19H2,1-3H3,(H,39,48)(H,41,46)(H,43,47)/t20-,22+,33-/m1/s1
InChIKeyCFYHADBKNGITEX-NREJUEIWSA-N
MW782.24 g/mol
LogP4.49
Rot. Bonds9

About (1R,4S,14S)-4-[2-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-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,14S)-4-[2-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-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 68958719) has the molecular formula C34H39ClF3N7O7S and a molecular weight of 782.24 g/mol. Its IUPAC name is (1R,4S,14S)-4-[2-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-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,14S)-4-[2-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-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 CID68958719
Molecular FormulaC34H39ClF3N7O7S
Molecular Weight782.24 g/mol
Exact Mass781.23
IUPAC Name(1R,4S,14S)-4-[2-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-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)CCCCC=C[C@@H]4C[C@@]4(C(=O)NS(=O)(=O)C4(C)CC4)NC3=O)cc(-n3ccc(C(F)(F)F)n3)nc2c1Cl
InChIInChI=1S/C34H39ClF3N7O7S/c1-32(13-14-32)53(49,50)43-30(47)33-19-20(33)8-6-4-5-7-15-44(2)31(48)39-22(29(46)41-33)12-17-52-24-18-26(45-16-11-25(42-45)34(36,37)38)40-28-21(24)9-10-23(51-3)27(28)35/h6,8-11,16,18,20,22H,4-5,7,12-15,17,19H2,1-3H3,(H,39,48)(H,41,46)(H,43,47)/t20-,22+,33-/m1/s1
InChIKeyCFYHADBKNGITEX-NREJUEIWSA-N
XLogP4.49
TPSA173.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500782.24
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,4S,14S)-4-[2-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-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,14S)-4-[2-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-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,14S)-4-[2-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-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 68958719) is (1R,4S,14S)-4-[2-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-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,14S)-4-[2-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-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,14S)-4-[2-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-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)CCCCC=C[C@@H]4C[C@@]4(C(=O)NS(=O)(=O)C4(C)CC4)NC3=O)cc(-n3ccc(C(F)(F)F)n3)nc2c1Cl.
What is the InChIKey of (1R,4S,14S)-4-[2-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-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 CFYHADBKNGITEX-NREJUEIWSA-N. The full InChI is InChI=1S/C34H39ClF3N7O7S/c1-32(13-14-32)53(49,50)43-30(47)33-19-20(33)8-6-4-5-7-15-44(2)31(48)39-22(29(46)41-33)12-17-52-24-18-26(45-16-11-25(42-45)34(36,37)38)40-28-21(24)9-10-23(51-3)27(28)35/h6,8-11,16,18,20,22H,4-5,7,12-15,17,19H2,1-3H3,(H,39,48)(H,41,46)(H,43,47)/t20-,22+,33-/m1/s1.
What are the key properties of (1R,4S,14S)-4-[2-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-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,14S)-4-[2-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-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 782.24 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,14S)-4-[2-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-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 68958719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).