1-(2-methylquinolin-4-yl)-3-[2-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea;2,2,2-trifluoroacetic acid

C26H27F6N5O5S — CID 44529648

IUPAC1-(2-methylquinolin-4-yl)-3-[2-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea;2,2,2-trifluoroacetic acid
SMILESCc1cc(NC(=O)NCCN2CCC(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)C2)c2ccccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26F3N5O3S.C2HF3O2/c1-16-14-22(20-4-2-3-5-21(20)29-16)30-23(33)28-11-13-32-12-10-18(15-32)31-36(34,35)19-8-6-17(7-9-19)24(25,26)27;3-2(4,5)1(6)7/h2-9,14,18,31H,10-13,15H2,1H3,(H2,28,29,30,33);(H,6,7)
InChIKeyKOHKQHFWSBSPJY-UHFFFAOYSA-N
MW635.59 g/mol
LogP4.37
Rot. Bonds7

About 1-(2-methylquinolin-4-yl)-3-[2-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea;2,2,2-trifluoroacetic acid

1-(2-methylquinolin-4-yl)-3-[2-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 44529648) has the molecular formula C26H27F6N5O5S and a molecular weight of 635.59 g/mol. Its IUPAC name is 1-(2-methylquinolin-4-yl)-3-[2-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-methylquinolin-4-yl)-3-[2-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea;2,2,2-trifluoroacetic acid
PubChem CID44529648
Molecular FormulaC26H27F6N5O5S
Molecular Weight635.59 g/mol
Exact Mass635.16
IUPAC Name1-(2-methylquinolin-4-yl)-3-[2-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea;2,2,2-trifluoroacetic acid
SMILESCc1cc(NC(=O)NCCN2CCC(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)C2)c2ccccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26F3N5O3S.C2HF3O2/c1-16-14-22(20-4-2-3-5-21(20)29-16)30-23(33)28-11-13-32-12-10-18(15-32)31-36(34,35)19-8-6-17(7-9-19)24(25,26)27;3-2(4,5)1(6)7/h2-9,14,18,31H,10-13,15H2,1H3,(H2,28,29,30,33);(H,6,7)
InChIKeyKOHKQHFWSBSPJY-UHFFFAOYSA-N
XLogP4.37
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.59
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylquinolin-4-yl)-3-[2-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-methylquinolin-4-yl)-3-[2-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea;2,2,2-trifluoroacetic acid (CID 44529648) is 1-(2-methylquinolin-4-yl)-3-[2-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-methylquinolin-4-yl)-3-[2-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-methylquinolin-4-yl)-3-[2-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea;2,2,2-trifluoroacetic acid is Cc1cc(NC(=O)NCCN2CCC(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)C2)c2ccccc2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-methylquinolin-4-yl)-3-[2-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is KOHKQHFWSBSPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O3S.C2HF3O2/c1-16-14-22(20-4-2-3-5-21(20)29-16)30-23(33)28-11-13-32-12-10-18(15-32)31-36(34,35)19-8-6-17(7-9-19)24(25,26)27;3-2(4,5)1(6)7/h2-9,14,18,31H,10-13,15H2,1H3,(H2,28,29,30,33);(H,6,7).
What are the key properties of 1-(2-methylquinolin-4-yl)-3-[2-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea;2,2,2-trifluoroacetic acid?
1-(2-methylquinolin-4-yl)-3-[2-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 635.59 g/mol, XLogP of 4.37, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylquinolin-4-yl)-3-[2-[3-[[4-(trifluoromethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).