1-[[(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C33H36ClF3N6O6 — CID 66650537

IUPAC1-[[(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2cc(-n3ccc(C(F)(F)F)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)NC1(C(=O)O)CC1C=C
InChIInChI=1S/C33H36ClF3N6O6/c1-5-7-8-9-13-41(3)29(44)22-15-20(18-42(22)31(47)39-32(30(45)46)17-19(32)6-2)49-24-16-26(43-14-12-25(40-43)33(35,36)37)38-28-21(24)10-11-23(48-4)27(28)34/h5-6,10-12,14,16,19-20,22H,1-2,7-9,13,15,17-18H2,3-4H3,(H,39,47)(H,45,46)/t19?,20-,22-,32?/m0/s1
InChIKeyBJAZOAGVOLCDEL-GQMGXAQESA-N
MW705.13 g/mol
LogP5.48
Rot. Bonds13

About 1-[[(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

1-[[(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 66650537) has the molecular formula C33H36ClF3N6O6 and a molecular weight of 705.13 g/mol. Its IUPAC name is 1-[[(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
PubChem CID66650537
Molecular FormulaC33H36ClF3N6O6
Molecular Weight705.13 g/mol
Exact Mass704.23
IUPAC Name1-[[(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2cc(-n3ccc(C(F)(F)F)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)NC1(C(=O)O)CC1C=C
InChIInChI=1S/C33H36ClF3N6O6/c1-5-7-8-9-13-41(3)29(44)22-15-20(18-42(22)31(47)39-32(30(45)46)17-19(32)6-2)49-24-16-26(43-14-12-25(40-43)33(35,36)37)38-28-21(24)10-11-23(48-4)27(28)34/h5-6,10-12,14,16,19-20,22H,1-2,7-9,13,15,17-18H2,3-4H3,(H,39,47)(H,45,46)/t19?,20-,22-,32?/m0/s1
InChIKeyBJAZOAGVOLCDEL-GQMGXAQESA-N
XLogP5.48
TPSA139.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.13
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[[(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid 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 1-[[(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 66650537) is 1-[[(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2cc(-n3ccc(C(F)(F)F)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)NC1(C(=O)O)CC1C=C.
What is the InChIKey of 1-[[(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The InChIKey is BJAZOAGVOLCDEL-GQMGXAQESA-N. The full InChI is InChI=1S/C33H36ClF3N6O6/c1-5-7-8-9-13-41(3)29(44)22-15-20(18-42(22)31(47)39-32(30(45)46)17-19(32)6-2)49-24-16-26(43-14-12-25(40-43)33(35,36)37)38-28-21(24)10-11-23(48-4)27(28)34/h5-6,10-12,14,16,19-20,22H,1-2,7-9,13,15,17-18H2,3-4H3,(H,39,47)(H,45,46)/t19?,20-,22-,32?/m0/s1.
What are the key properties of 1-[[(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
1-[[(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 705.13 g/mol, XLogP of 5.48, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4S)-4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 66650537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).