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

C25H22ClF4N7 — CID 89445368

IUPAC5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccc(Cl)nc2)CC1
InChIInChI=1S/C25H22ClF4N7/c1-36-12-19(15-2-4-18(27)17(10-15)25(28,29)30)35-23(36)14-6-8-37(9-7-14)24-21(22(31)33-13-34-24)16-3-5-20(26)32-11-16/h2-5,10-14H,6-9H2,1H3,(H2,31,33,34)
InChIKeyAQVDRSMSOUSZDG-UHFFFAOYSA-N
MW531.95 g/mol
LogP5.72
Rot. Bonds4

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

5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine (PubChem CID 89445368) has the molecular formula C25H22ClF4N7 and a molecular weight of 531.95 g/mol. Its IUPAC name is 5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
PubChem CID89445368
Molecular FormulaC25H22ClF4N7
Molecular Weight531.95 g/mol
Exact Mass531.16
IUPAC Name5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccc(Cl)nc2)CC1
InChIInChI=1S/C25H22ClF4N7/c1-36-12-19(15-2-4-18(27)17(10-15)25(28,29)30)35-23(36)14-6-8-37(9-7-14)24-21(22(31)33-13-34-24)16-3-5-20(26)32-11-16/h2-5,10-14H,6-9H2,1H3,(H2,31,33,34)
InChIKeyAQVDRSMSOUSZDG-UHFFFAOYSA-N
XLogP5.72
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.95
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
The IUPAC name of 5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine (CID 89445368) is 5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine is Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccc(Cl)nc2)CC1.
What is the InChIKey of 5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
The InChIKey is AQVDRSMSOUSZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF4N7/c1-36-12-19(15-2-4-18(27)17(10-15)25(28,29)30)35-23(36)14-6-8-37(9-7-14)24-21(22(31)33-13-34-24)16-3-5-20(26)32-11-16/h2-5,10-14H,6-9H2,1H3,(H2,31,33,34).
What are the key properties of 5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?
5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 531.95 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-3-pyridinyl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 89445368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).