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

C25H27BrF3N5O5S — CID 44529646

IUPAC1-[2-[3-[(3-bromophenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea;2,2,2-trifluoroacetic acid
SMILESCc1cc(NC(=O)NCCN2CCC(NS(=O)(=O)c3cccc(Br)c3)C2)c2ccccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26BrN5O3S.C2HF3O2/c1-16-13-22(20-7-2-3-8-21(20)26-16)27-23(30)25-10-12-29-11-9-18(15-29)28-33(31,32)19-6-4-5-17(24)14-19;3-2(4,5)1(6)7/h2-8,13-14,18,28H,9-12,15H2,1H3,(H2,25,26,27,30);(H,6,7)
InChIKeyVXIOWSIBZMWOEX-UHFFFAOYSA-N
MW646.49 g/mol
LogP4.11
Rot. Bonds7

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

1-[2-[3-[(3-bromophenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea;2,2,2-trifluoroacetic acid (PubChem CID 44529646) has the molecular formula C25H27BrF3N5O5S and a molecular weight of 646.49 g/mol. Its IUPAC name is 1-[2-[3-[(3-bromophenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-[3-[(3-bromophenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea;2,2,2-trifluoroacetic acid
PubChem CID44529646
Molecular FormulaC25H27BrF3N5O5S
Molecular Weight646.49 g/mol
Exact Mass645.09
IUPAC Name1-[2-[3-[(3-bromophenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea;2,2,2-trifluoroacetic acid
SMILESCc1cc(NC(=O)NCCN2CCC(NS(=O)(=O)c3cccc(Br)c3)C2)c2ccccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26BrN5O3S.C2HF3O2/c1-16-13-22(20-7-2-3-8-21(20)26-16)27-23(30)25-10-12-29-11-9-18(15-29)28-33(31,32)19-6-4-5-17(24)14-19;3-2(4,5)1(6)7/h2-8,13-14,18,28H,9-12,15H2,1H3,(H2,25,26,27,30);(H,6,7)
InChIKeyVXIOWSIBZMWOEX-UHFFFAOYSA-N
XLogP4.11
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.49
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(3-bromophenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-[3-[(3-bromophenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea;2,2,2-trifluoroacetic acid (CID 44529646) is 1-[2-[3-[(3-bromophenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-[3-[(3-bromophenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-[3-[(3-bromophenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea;2,2,2-trifluoroacetic acid is Cc1cc(NC(=O)NCCN2CCC(NS(=O)(=O)c3cccc(Br)c3)C2)c2ccccc2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-[3-[(3-bromophenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is VXIOWSIBZMWOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN5O3S.C2HF3O2/c1-16-13-22(20-7-2-3-8-21(20)26-16)27-23(30)25-10-12-29-11-9-18(15-29)28-33(31,32)19-6-4-5-17(24)14-19;3-2(4,5)1(6)7/h2-8,13-14,18,28H,9-12,15H2,1H3,(H2,25,26,27,30);(H,6,7).
What are the key properties of 1-[2-[3-[(3-bromophenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea;2,2,2-trifluoroacetic acid?
1-[2-[3-[(3-bromophenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 646.49 g/mol, XLogP of 4.11, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(3-bromophenyl)sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).