methyl 6-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]quinoline-2-carboxylate

C18H19BrF3N3O2 — CID 133371470

IUPACmethyl 6-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]quinoline-2-carboxylate
SMILESCOC(=O)c1cc(NCC2CCN(CC(F)(F)F)C2)c2cc(Br)ccc2n1
InChIInChI=1S/C18H19BrF3N3O2/c1-27-17(26)16-7-15(13-6-12(19)2-3-14(13)24-16)23-8-11-4-5-25(9-11)10-18(20,21)22/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,23,24)
InChIKeyROXRNMZBRGBMKC-UHFFFAOYSA-N
MW446.27 g/mol
LogP4.08
Rot. Bonds5

About methyl 6-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]quinoline-2-carboxylate

methyl 6-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]quinoline-2-carboxylate (PubChem CID 133371470) has the molecular formula C18H19BrF3N3O2 and a molecular weight of 446.27 g/mol. Its IUPAC name is methyl 6-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]quinoline-2-carboxylate
PubChem CID133371470
Molecular FormulaC18H19BrF3N3O2
Molecular Weight446.27 g/mol
Exact Mass445.06
IUPAC Namemethyl 6-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]quinoline-2-carboxylate
SMILESCOC(=O)c1cc(NCC2CCN(CC(F)(F)F)C2)c2cc(Br)ccc2n1
InChIInChI=1S/C18H19BrF3N3O2/c1-27-17(26)16-7-15(13-6-12(19)2-3-14(13)24-16)23-8-11-4-5-25(9-11)10-18(20,21)22/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,23,24)
InChIKeyROXRNMZBRGBMKC-UHFFFAOYSA-N
XLogP4.08
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.27
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]quinoline-2-carboxylate with MolForge

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Related Compounds

methyl 6-bromo-4-[(1-methylpiperidin-4-yl)amino]quinoline-2-carboxylate
CID 133383309
methyl 6-bromo-4-[(1-prop-2-enylpiperidin-4-yl)amino]quinoline-2-carboxylate
CID 133320083
methyl 6-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinoline-2-carboxylate
CID 133317795
methyl 6-bromo-4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]quinoline-2-carboxylate
CID 133342289
methyl 6-bromo-4-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]quinoline-2-carboxylate
CID 133399159
methyl 6-bromo-4-[2-[(6-fluoro-2-pyridinyl)amino]ethylamino]quinoline-2-carboxylate
CID 166382391
4,6-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrimidin-2-amine
CID 60856650
methyl 6-bromo-4-[(3-methoxycyclohexyl)amino]quinoline-2-carboxylate
CID 133399422
4-methoxy-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide
CID 94815305
methyl 4-(4-bromoanilino)quinoline-2-carboxylate
CID 45499074
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzamide
CID 61245229
5-bromo-3-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 103580083

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]quinoline-2-carboxylate?
The IUPAC name of methyl 6-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]quinoline-2-carboxylate (CID 133371470) is methyl 6-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]quinoline-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]quinoline-2-carboxylate?
The canonical SMILES for methyl 6-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]quinoline-2-carboxylate is COC(=O)c1cc(NCC2CCN(CC(F)(F)F)C2)c2cc(Br)ccc2n1.
What is the InChIKey of methyl 6-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]quinoline-2-carboxylate?
The InChIKey is ROXRNMZBRGBMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF3N3O2/c1-27-17(26)16-7-15(13-6-12(19)2-3-14(13)24-16)23-8-11-4-5-25(9-11)10-18(20,21)22/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,23,24).
What are the key properties of methyl 6-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]quinoline-2-carboxylate?
methyl 6-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]quinoline-2-carboxylate has a molecular weight of 446.27 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]quinoline-2-carboxylate is sourced from PubChem (CID 133371470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).