1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

C25H18F6N6O — CID 143532734

IUPAC1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESO=C(Cn1cnc2c1N=C=C=C2)N1CCC(c2nccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C25H18F6N6O/c26-24(27,28)17-10-16(11-18(12-17)25(29,30)31)19-3-7-32-22(35-19)15-4-8-36(9-5-15)21(38)13-37-14-34-20-2-1-6-33-23(20)37/h2-3,7,10-12,14-15H,4-5,8-9,13H2
InChIKeyYZXRALZGXOWZJS-UHFFFAOYSA-N
MW532.45 g/mol
LogP5.27
Rot. Bonds4

About 1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone

1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (PubChem CID 143532734) has the molecular formula C25H18F6N6O and a molecular weight of 532.45 g/mol. Its IUPAC name is 1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
PubChem CID143532734
Molecular FormulaC25H18F6N6O
Molecular Weight532.45 g/mol
Exact Mass532.14
IUPAC Name1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
SMILESO=C(Cn1cnc2c1N=C=C=C2)N1CCC(c2nccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C25H18F6N6O/c26-24(27,28)17-10-16(11-18(12-17)25(29,30)31)19-3-7-32-22(35-19)15-4-8-36(9-5-15)21(38)13-37-14-34-20-2-1-6-33-23(20)37/h2-3,7,10-12,14-15H,4-5,8-9,13H2
InChIKeyYZXRALZGXOWZJS-UHFFFAOYSA-N
XLogP5.27
TPSA76.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.45
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-1-carboxylate
CID 86626634
1-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 136530452
N-[2-[4-[4-(3-fluorophenyl)pyrimidin-2-yl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 167812738
1-[4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone;tert-butyl 4-[5-bromo-4-(3-tert-butyl-5-cyclopropylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 158454674
5-[3,5-bis(trifluoromethyl)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 129234766
4-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 130237892
3-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-1-carboxylic acid
CID 91149200
benzyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate
CID 70119450
1-[2-oxo-2-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl]-3-(trifluoromethyl)pyridin-2-one
CID 154833761
2-(dimethylamino)-1-[4-[6-[[4-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]ethanone
CID 95810474
2-[(3R)-3-[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]pyrrolidin-1-yl]acetic acid
CID 95122056
1-[2-[4-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]piperidin-1-yl]-2-oxoethyl]-3-ethylimidazol-2-one
CID 23649019

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The IUPAC name of 1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone (CID 143532734) is 1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone.
What is the SMILES notation for 1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The canonical SMILES for 1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is O=C(Cn1cnc2c1N=C=C=C2)N1CCC(c2nccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1.
What is the InChIKey of 1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
The InChIKey is YZXRALZGXOWZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6N6O/c26-24(27,28)17-10-16(11-18(12-17)25(29,30)31)19-3-7-32-22(35-19)15-4-8-36(9-5-15)21(38)13-37-14-34-20-2-1-6-33-23(20)37/h2-3,7,10-12,14-15H,4-5,8-9,13H2.
What are the key properties of 1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone?
1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone has a molecular weight of 532.45 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone is sourced from PubChem (CID 143532734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).