5-(4-fluorophenyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine

C31H32F5N7 — CID 89450704

IUPAC5-(4-fluorophenyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESNc1ncnc(N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3CCN3CCCC3)CC2)c1-c1ccc(F)cc1
InChIInChI=1S/C31H32F5N7/c32-23-6-3-20(4-7-23)27-28(37)38-19-39-30(27)42-13-9-21(10-14-42)29-40-26(18-43(29)16-15-41-11-1-2-12-41)22-5-8-25(33)24(17-22)31(34,35)36/h3-8,17-19,21H,1-2,9-16H2,(H2,37,38,39)
InChIKeyOWCPNEJTTGLSQC-UHFFFAOYSA-N
MW597.64 g/mol
LogP6.37
Rot. Bonds7

About 5-(4-fluorophenyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine

5-(4-fluorophenyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine (PubChem CID 89450704) has the molecular formula C31H32F5N7 and a molecular weight of 597.64 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
PubChem CID89450704
Molecular FormulaC31H32F5N7
Molecular Weight597.64 g/mol
Exact Mass597.26
IUPAC Name5-(4-fluorophenyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESNc1ncnc(N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3CCN3CCCC3)CC2)c1-c1ccc(F)cc1
InChIInChI=1S/C31H32F5N7/c32-23-6-3-20(4-7-23)27-28(37)38-19-39-30(27)42-13-9-21(10-14-42)29-40-26(18-43(29)16-15-41-11-1-2-12-41)22-5-8-25(33)24(17-22)31(34,35)36/h3-8,17-19,21H,1-2,9-16H2,(H2,37,38,39)
InChIKeyOWCPNEJTTGLSQC-UHFFFAOYSA-N
XLogP6.37
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.64
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(4-fluorophenyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
The IUPAC name of 5-(4-fluorophenyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine (CID 89450704) is 5-(4-fluorophenyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-fluorophenyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 5-(4-fluorophenyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine is Nc1ncnc(N2CCC(c3nc(-c4ccc(F)c(C(F)(F)F)c4)cn3CCN3CCCC3)CC2)c1-c1ccc(F)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
The InChIKey is OWCPNEJTTGLSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F5N7/c32-23-6-3-20(4-7-23)27-28(37)38-19-39-30(27)42-13-9-21(10-14-42)29-40-26(18-43(29)16-15-41-11-1-2-12-41)22-5-8-25(33)24(17-22)31(34,35)36/h3-8,17-19,21H,1-2,9-16H2,(H2,37,38,39).
What are the key properties of 5-(4-fluorophenyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
5-(4-fluorophenyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 597.64 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 89450704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).