4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile

C21H19F4N7 — CID 89442464

IUPAC4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile
SMILESCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2C#N)CC1
InChIInChI=1S/C21H19F4N7/c1-31-10-17(13-2-3-16(22)15(8-13)21(23,24)25)30-19(31)12-4-6-32(7-5-12)20-14(9-26)18(27)28-11-29-20/h2-3,8,10-12H,4-7H2,1H3,(H2,27,28,29)
InChIKeyLPZBVVARVJQTAW-UHFFFAOYSA-N
MW445.42 g/mol
LogP3.87
Rot. Bonds3

About 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile

4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 89442464) has the molecular formula C21H19F4N7 and a molecular weight of 445.42 g/mol. Its IUPAC name is 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID89442464
Molecular FormulaC21H19F4N7
Molecular Weight445.42 g/mol
Exact Mass445.16
IUPAC Name4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile
SMILESCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2C#N)CC1
InChIInChI=1S/C21H19F4N7/c1-31-10-17(13-2-3-16(22)15(8-13)21(23,24)25)30-19(31)12-4-6-32(7-5-12)20-14(9-26)18(27)28-11-29-20/h2-3,8,10-12H,4-7H2,1H3,(H2,27,28,29)
InChIKeyLPZBVVARVJQTAW-UHFFFAOYSA-N
XLogP3.87
TPSA96.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile (CID 89442464) is 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile is Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2C#N)CC1.
What is the InChIKey of 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is LPZBVVARVJQTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N7/c1-31-10-17(13-2-3-16(22)15(8-13)21(23,24)25)30-19(31)12-4-6-32(7-5-12)20-14(9-26)18(27)28-11-29-20/h2-3,8,10-12H,4-7H2,1H3,(H2,27,28,29).
What are the key properties of 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile?
4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 445.42 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 89442464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).