3-[3-pyrimidin-5-yl-5-[1-[4-(trifluoromethoxy)anilino]ethenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-amine

C23H21F3N6O — CID 134288407

IUPAC3-[3-pyrimidin-5-yl-5-[1-[4-(trifluoromethoxy)anilino]ethenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-amine
SMILESC=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC3CC3(N)C2)c(-c2cncnc2)c1
InChIInChI=1S/C23H21F3N6O/c1-14(31-18-2-4-19(5-3-18)33-23(24,25)26)15-6-20(16-8-28-13-29-9-16)21(30-10-15)32-11-17-7-22(17,27)12-32/h2-6,8-10,13,17,31H,1,7,11-12,27H2
InChIKeyUPQOYPVHSLBOKN-UHFFFAOYSA-N
MW454.46 g/mol
LogP4.06
Rot. Bonds6

About 3-[3-pyrimidin-5-yl-5-[1-[4-(trifluoromethoxy)anilino]ethenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-amine

3-[3-pyrimidin-5-yl-5-[1-[4-(trifluoromethoxy)anilino]ethenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-amine (PubChem CID 134288407) has the molecular formula C23H21F3N6O and a molecular weight of 454.46 g/mol. Its IUPAC name is 3-[3-pyrimidin-5-yl-5-[1-[4-(trifluoromethoxy)anilino]ethenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-amine.

Molecular Properties

Compound Name3-[3-pyrimidin-5-yl-5-[1-[4-(trifluoromethoxy)anilino]ethenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-amine
PubChem CID134288407
Molecular FormulaC23H21F3N6O
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Name3-[3-pyrimidin-5-yl-5-[1-[4-(trifluoromethoxy)anilino]ethenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-amine
SMILESC=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC3CC3(N)C2)c(-c2cncnc2)c1
InChIInChI=1S/C23H21F3N6O/c1-14(31-18-2-4-19(5-3-18)33-23(24,25)26)15-6-20(16-8-28-13-29-9-16)21(30-10-15)32-11-17-7-22(17,27)12-32/h2-6,8-10,13,17,31H,1,7,11-12,27H2
InChIKeyUPQOYPVHSLBOKN-UHFFFAOYSA-N
XLogP4.06
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(1-amino-3-azabicyclo[3.1.0]hexan-3-yl)-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide;6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide;6-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-5-(2-methylpyrimidin-5-yl)pyridine-3-carboxamide;6-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 159952248
6-[(3R)-3,4-dihydroxypyrrolidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 154012609
6-[(1S,5R)-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118919180
6-[(4S,5S)-5-amino-2-azabicyclo[2.1.1]hexan-2-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 134288252
6-[(3S)-3-cyanopiperidin-1-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118198919
6-(3-ethylpyrrolidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118919209
N-[1-(3-pyrimidin-5-ylphenyl)ethenyl]-4-(trifluoromethoxy)aniline
CID 130315276
(3R)-1-[3-pyrimidin-5-yl-5-[1-[4-(trifluoromethylsulfonyl)anilino]ethenyl]-2-pyridinyl]pyrrolidin-3-ol
CID 134288301
6-[(3R)-3-aminopiperidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-pyrimidin-5-ylpyridine-3-carboxamide
CID 118198920
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(1S,5R)-6-(methylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
CID 177135457
(3R)-1-[5-[1-[3-fluoro-4-(trifluoromethylsulfanyl)anilino]ethenyl]-3-pyrimidin-5-yl-2-pyridinyl]pyrrolidin-3-ol
CID 134288371
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-5-pyrimidin-5-ylpyridine-3-carboxamide
CID 118195232

Frequently Asked Questions

What is the IUPAC name of 3-[3-pyrimidin-5-yl-5-[1-[4-(trifluoromethoxy)anilino]ethenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-amine?
The IUPAC name of 3-[3-pyrimidin-5-yl-5-[1-[4-(trifluoromethoxy)anilino]ethenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-amine (CID 134288407) is 3-[3-pyrimidin-5-yl-5-[1-[4-(trifluoromethoxy)anilino]ethenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-amine.
What is the SMILES notation for 3-[3-pyrimidin-5-yl-5-[1-[4-(trifluoromethoxy)anilino]ethenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-amine?
The canonical SMILES for 3-[3-pyrimidin-5-yl-5-[1-[4-(trifluoromethoxy)anilino]ethenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-amine is C=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC3CC3(N)C2)c(-c2cncnc2)c1.
What is the InChIKey of 3-[3-pyrimidin-5-yl-5-[1-[4-(trifluoromethoxy)anilino]ethenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-amine?
The InChIKey is UPQOYPVHSLBOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O/c1-14(31-18-2-4-19(5-3-18)33-23(24,25)26)15-6-20(16-8-28-13-29-9-16)21(30-10-15)32-11-17-7-22(17,27)12-32/h2-6,8-10,13,17,31H,1,7,11-12,27H2.
What are the key properties of 3-[3-pyrimidin-5-yl-5-[1-[4-(trifluoromethoxy)anilino]ethenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-amine?
3-[3-pyrimidin-5-yl-5-[1-[4-(trifluoromethoxy)anilino]ethenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-amine has a molecular weight of 454.46 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-pyrimidin-5-yl-5-[1-[4-(trifluoromethoxy)anilino]ethenyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-1-amine is sourced from PubChem (CID 134288407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).