[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[6-[2-[3-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]methanone

C36H32F6N4O — CID 59727232

IUPAC[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[6-[2-[3-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]methanone
SMILESO=C(c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(C#Cc3cccc(C(F)(F)F)c3)cc12)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C36H32F6N4O/c37-35(38,39)27-13-10-26(11-14-27)22-43-33-21-31(34(47)46-18-4-7-29(46)23-45-16-1-2-17-45)30-20-25(12-15-32(30)44-33)9-8-24-5-3-6-28(19-24)36(40,41)42/h3,5-6,10-15,19-21,29H,1-2,4,7,16-18,22-23H2,(H,43,44)/t29-/m0/s1
InChIKeyBFSZJDBILXZYGA-LJAQVGFWSA-N
MW650.67 g/mol
LogP7.98
Rot. Bonds6

About [(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[6-[2-[3-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]methanone

[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[6-[2-[3-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]methanone (PubChem CID 59727232) has the molecular formula C36H32F6N4O and a molecular weight of 650.67 g/mol. Its IUPAC name is [(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[6-[2-[3-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[6-[2-[3-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]methanone
PubChem CID59727232
Molecular FormulaC36H32F6N4O
Molecular Weight650.67 g/mol
Exact Mass650.25
IUPAC Name[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[6-[2-[3-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]methanone
SMILESO=C(c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(C#Cc3cccc(C(F)(F)F)c3)cc12)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C36H32F6N4O/c37-35(38,39)27-13-10-26(11-14-27)22-43-33-21-31(34(47)46-18-4-7-29(46)23-45-16-1-2-17-45)30-20-25(12-15-32(30)44-33)9-8-24-5-3-6-28(19-24)36(40,41)42/h3,5-6,10-15,19-21,29H,1-2,4,7,16-18,22-23H2,(H,43,44)/t29-/m0/s1
InChIKeyBFSZJDBILXZYGA-LJAQVGFWSA-N
XLogP7.98
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.67
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[6-[2-[3-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]methanone?
The IUPAC name of [(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[6-[2-[3-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]methanone (CID 59727232) is [(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[6-[2-[3-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]methanone.
What is the SMILES notation for [(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[6-[2-[3-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]methanone?
The canonical SMILES for [(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[6-[2-[3-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]methanone is O=C(c1cc(NCc2ccc(C(F)(F)F)cc2)nc2ccc(C#Cc3cccc(C(F)(F)F)c3)cc12)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of [(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[6-[2-[3-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]methanone?
The InChIKey is BFSZJDBILXZYGA-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H32F6N4O/c37-35(38,39)27-13-10-26(11-14-27)22-43-33-21-31(34(47)46-18-4-7-29(46)23-45-16-1-2-17-45)30-20-25(12-15-32(30)44-33)9-8-24-5-3-6-28(19-24)36(40,41)42/h3,5-6,10-15,19-21,29H,1-2,4,7,16-18,22-23H2,(H,43,44)/t29-/m0/s1.
What are the key properties of [(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[6-[2-[3-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]methanone?
[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[6-[2-[3-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]methanone has a molecular weight of 650.67 g/mol, XLogP of 7.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[6-[2-[3-(trifluoromethyl)phenyl]ethynyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]quinolin-4-yl]methanone is sourced from PubChem (CID 59727232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).