6-[1-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]-3-fluoropyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine

C22H17ClF4N6 — CID 166495264

IUPAC6-[1-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]-3-fluoropyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine
SMILESNCC(c1ccc(C(F)(F)F)cc1)n1cc(-c2ncnc(N)c2-c2ccc(Cl)cc2)c(F)n1
InChIInChI=1S/C22H17ClF4N6/c23-15-7-3-13(4-8-15)18-19(30-11-31-21(18)29)16-10-33(32-20(16)24)17(9-28)12-1-5-14(6-2-12)22(25,26)27/h1-8,10-11,17H,9,28H2,(H2,29,30,31)
InChIKeyFGNHAEKJIURIII-UHFFFAOYSA-N
MW476.87 g/mol
LogP4.95
Rot. Bonds5

About 6-[1-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]-3-fluoropyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine

6-[1-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]-3-fluoropyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine (PubChem CID 166495264) has the molecular formula C22H17ClF4N6 and a molecular weight of 476.87 g/mol. Its IUPAC name is 6-[1-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]-3-fluoropyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[1-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]-3-fluoropyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine
PubChem CID166495264
Molecular FormulaC22H17ClF4N6
Molecular Weight476.87 g/mol
Exact Mass476.11
IUPAC Name6-[1-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]-3-fluoropyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine
SMILESNCC(c1ccc(C(F)(F)F)cc1)n1cc(-c2ncnc(N)c2-c2ccc(Cl)cc2)c(F)n1
InChIInChI=1S/C22H17ClF4N6/c23-15-7-3-13(4-8-15)18-19(30-11-31-21(18)29)16-10-33(32-20(16)24)17(9-28)12-1-5-14(6-2-12)22(25,26)27/h1-8,10-11,17H,9,28H2,(H2,29,30,31)
InChIKeyFGNHAEKJIURIII-UHFFFAOYSA-N
XLogP4.95
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.87
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Arylpyrazole, 31
CID 44143431
Pyrazolo[1,5-b]pyridazine deriv. 84
CID 6539426
4-Chloranyl-6-[4-[(3-fluorophenyl)methyl]-1-methyl-pyrazol-3-yl]pyrimidin-2-amine
CID 164625671
3-(4-chlorophenyl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 3266722
Arylpyrazole, 21
CID 44143421
Arylpyrazole, 29
CID 44143429
Pyrazolo[1,5-b]pyridazine deriv. 83
CID 6539425
3-(4-chlorophenyl)-5-methyl-N-(pyridin-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 1835852
3-(4-Chlorophenyl)-2-methyl-6-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4451673
6-chloro-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)-5-(2,4,6-trifluorophenyl)pyrimidin-4-amine
CID 11258306
6-chloro-2-pyrazol-1-yl-5-(2,4,6-trifluorophenyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidin-4-amine
CID 11486999
4-(4-Chlorophenyl)-1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine
CID 74767208

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]-3-fluoropyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine?
The IUPAC name of 6-[1-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]-3-fluoropyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine (CID 166495264) is 6-[1-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]-3-fluoropyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[1-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]-3-fluoropyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine?
The canonical SMILES for 6-[1-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]-3-fluoropyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine is NCC(c1ccc(C(F)(F)F)cc1)n1cc(-c2ncnc(N)c2-c2ccc(Cl)cc2)c(F)n1.
What is the InChIKey of 6-[1-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]-3-fluoropyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine?
The InChIKey is FGNHAEKJIURIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF4N6/c23-15-7-3-13(4-8-15)18-19(30-11-31-21(18)29)16-10-33(32-20(16)24)17(9-28)12-1-5-14(6-2-12)22(25,26)27/h1-8,10-11,17H,9,28H2,(H2,29,30,31).
What are the key properties of 6-[1-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]-3-fluoropyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine?
6-[1-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]-3-fluoropyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine has a molecular weight of 476.87 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]-3-fluoropyrazol-4-yl]-5-(4-chlorophenyl)pyrimidin-4-amine is sourced from PubChem (CID 166495264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).