6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(1H-indol-6-yl)pyrimidin-4-amine

C28H25F4N7 — CID 89450316

IUPAC6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(1H-indol-6-yl)pyrimidin-4-amine
SMILESCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccc3cc[nH]c3c2)CC1
InChIInChI=1S/C28H25F4N7/c1-38-14-23(18-4-5-21(29)20(12-18)28(30,31)32)37-26(38)17-7-10-39(11-8-17)27-24(25(33)35-15-36-27)19-3-2-16-6-9-34-22(16)13-19/h2-6,9,12-15,17,34H,7-8,10-11H2,1H3,(H2,33,35,36)
InChIKeyFXBMCCGJXCXQCP-UHFFFAOYSA-N
MW535.55 g/mol
LogP6.15
Rot. Bonds4

About 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(1H-indol-6-yl)pyrimidin-4-amine

6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(1H-indol-6-yl)pyrimidin-4-amine (PubChem CID 89450316) has the molecular formula C28H25F4N7 and a molecular weight of 535.55 g/mol. Its IUPAC name is 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(1H-indol-6-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(1H-indol-6-yl)pyrimidin-4-amine
PubChem CID89450316
Molecular FormulaC28H25F4N7
Molecular Weight535.55 g/mol
Exact Mass535.21
IUPAC Name6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(1H-indol-6-yl)pyrimidin-4-amine
SMILESCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccc3cc[nH]c3c2)CC1
InChIInChI=1S/C28H25F4N7/c1-38-14-23(18-4-5-21(29)20(12-18)28(30,31)32)37-26(38)17-7-10-39(11-8-17)27-24(25(33)35-15-36-27)19-3-2-16-6-9-34-22(16)13-19/h2-6,9,12-15,17,34H,7-8,10-11H2,1H3,(H2,33,35,36)
InChIKeyFXBMCCGJXCXQCP-UHFFFAOYSA-N
XLogP6.15
TPSA88.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.55
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(1H-indol-6-yl)pyrimidin-4-amine?
The IUPAC name of 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(1H-indol-6-yl)pyrimidin-4-amine (CID 89450316) is 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(1H-indol-6-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(1H-indol-6-yl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(1H-indol-6-yl)pyrimidin-4-amine is Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccc3cc[nH]c3c2)CC1.
What is the InChIKey of 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(1H-indol-6-yl)pyrimidin-4-amine?
The InChIKey is FXBMCCGJXCXQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N7/c1-38-14-23(18-4-5-21(29)20(12-18)28(30,31)32)37-26(38)17-7-10-39(11-8-17)27-24(25(33)35-15-36-27)19-3-2-16-6-9-34-22(16)13-19/h2-6,9,12-15,17,34H,7-8,10-11H2,1H3,(H2,33,35,36).
What are the key properties of 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(1H-indol-6-yl)pyrimidin-4-amine?
6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(1H-indol-6-yl)pyrimidin-4-amine has a molecular weight of 535.55 g/mol, XLogP of 6.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]-5-(1H-indol-6-yl)pyrimidin-4-amine is sourced from PubChem (CID 89450316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).