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

C31H31F6N7 — CID 89450265

IUPAC5-(3,4-difluorophenyl)-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)c(F)c1
InChIInChI=1S/C31H31F6N7/c32-23-5-3-20(15-22(23)31(35,36)37)26-17-44(14-13-42-9-1-2-10-42)29(41-26)19-7-11-43(12-8-19)30-27(28(38)39-18-40-30)21-4-6-24(33)25(34)16-21/h3-6,15-19H,1-2,7-14H2,(H2,38,39,40)
InChIKeyJVFZWHNQUXTCCX-UHFFFAOYSA-N
MW615.63 g/mol
LogP6.51
Rot. Bonds7

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

5-(3,4-difluorophenyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine (PubChem CID 89450265) has the molecular formula C31H31F6N7 and a molecular weight of 615.63 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
PubChem CID89450265
Molecular FormulaC31H31F6N7
Molecular Weight615.63 g/mol
Exact Mass615.25
IUPAC Name5-(3,4-difluorophenyl)-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)c(F)c1
InChIInChI=1S/C31H31F6N7/c32-23-5-3-20(15-22(23)31(35,36)37)26-17-44(14-13-42-9-1-2-10-42)29(41-26)19-7-11-43(12-8-19)30-27(28(38)39-18-40-30)21-4-6-24(33)25(34)16-21/h3-6,15-19H,1-2,7-14H2,(H2,38,39,40)
InChIKeyJVFZWHNQUXTCCX-UHFFFAOYSA-N
XLogP6.51
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.63
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine (CID 89450265) is 5-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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)c(F)c1.
What is the InChIKey of 5-(3,4-difluorophenyl)-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 JVFZWHNQUXTCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F6N7/c32-23-5-3-20(15-22(23)31(35,36)37)26-17-44(14-13-42-9-1-2-10-42)29(41-26)19-7-11-43(12-8-19)30-27(28(38)39-18-40-30)21-4-6-24(33)25(34)16-21/h3-6,15-19H,1-2,7-14H2,(H2,38,39,40).
What are the key properties of 5-(3,4-difluorophenyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
5-(3,4-difluorophenyl)-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 615.63 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-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 89450265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).