5-bromo-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]benzonitrile

C17H14BrF3N4 — CID 156815245

IUPAC5-bromo-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1cc(Br)ccc1N1CC[C@H](Nc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C17H14BrF3N4/c18-13-2-3-15(11(7-13)8-22)25-6-5-14(10-25)24-16-4-1-12(9-23-16)17(19,20)21/h1-4,7,9,14H,5-6,10H2,(H,23,24)/t14-/m0/s1
InChIKeyHPAJXKBDUCZSKV-AWEZNQCLSA-N
MW411.23 g/mol
LogP4.43
Rot. Bonds3

About 5-bromo-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]benzonitrile

5-bromo-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]benzonitrile (PubChem CID 156815245) has the molecular formula C17H14BrF3N4 and a molecular weight of 411.23 g/mol. Its IUPAC name is 5-bromo-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]benzonitrile
PubChem CID156815245
Molecular FormulaC17H14BrF3N4
Molecular Weight411.23 g/mol
Exact Mass410.04
IUPAC Name5-bromo-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1cc(Br)ccc1N1CC[C@H](Nc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C17H14BrF3N4/c18-13-2-3-15(11(7-13)8-22)25-6-5-14(10-25)24-16-4-1-12(9-23-16)17(19,20)21/h1-4,7,9,14H,5-6,10H2,(H,23,24)/t14-/m0/s1
InChIKeyHPAJXKBDUCZSKV-AWEZNQCLSA-N
XLogP4.43
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.23
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]benzonitrile
CID 166681381
5-bromo-2-[3-(pyrimidin-4-ylamino)pyrrolidin-1-yl]benzonitrile
CID 171996131
5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
CID 112694720
N-[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]azetidine-2-carboxamide
CID 75598412
2-[3-(methylamino)piperidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 62547609
5-bromo-2-[3-[methyl(pyrimidin-2-yl)amino]pyrrolidin-1-yl]benzonitrile
CID 171996151
5-bromo-N-[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]pyridine-3-carboxamide
CID 124892505
(2S)-2-[[(3S)-1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 154461815
5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile
CID 86811095
tert-butyl N-[1-[[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 77496359
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methylpyrrolidin-3-amine
CID 54927327
5-bromo-2-[4-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile
CID 114894032

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 5-bromo-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]benzonitrile (CID 156815245) is 5-bromo-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 5-bromo-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]benzonitrile is N#Cc1cc(Br)ccc1N1CC[C@H](Nc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of 5-bromo-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]benzonitrile?
The InChIKey is HPAJXKBDUCZSKV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14BrF3N4/c18-13-2-3-15(11(7-13)8-22)25-6-5-14(10-25)24-16-4-1-12(9-23-16)17(19,20)21/h1-4,7,9,14H,5-6,10H2,(H,23,24)/t14-/m0/s1.
What are the key properties of 5-bromo-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]benzonitrile?
5-bromo-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]benzonitrile has a molecular weight of 411.23 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 156815245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).