3-chloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine

C21H15ClF3N5 — CID 60605098

IUPAC3-chloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1cnc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)c(Cl)c1
InChIInChI=1S/C21H15ClF3N5/c22-18-10-16(21(23,24)25)12-28-20(18)27-11-15-13-30(17-4-2-1-3-5-17)29-19(15)14-6-8-26-9-7-14/h1-10,12-13H,11H2,(H,27,28)
InChIKeyXSQYUBSQIBZJDJ-UHFFFAOYSA-N
MW429.83 g/mol
LogP5.61
Rot. Bonds5

About 3-chloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine

3-chloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 60605098) has the molecular formula C21H15ClF3N5 and a molecular weight of 429.83 g/mol. Its IUPAC name is 3-chloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name3-chloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID60605098
Molecular FormulaC21H15ClF3N5
Molecular Weight429.83 g/mol
Exact Mass429.10
IUPAC Name3-chloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1cnc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)c(Cl)c1
InChIInChI=1S/C21H15ClF3N5/c22-18-10-16(21(23,24)25)12-28-20(18)27-11-15-13-30(17-4-2-1-3-5-17)29-19(15)14-6-8-26-9-7-14/h1-10,12-13H,11H2,(H,27,28)
InChIKeyXSQYUBSQIBZJDJ-UHFFFAOYSA-N
XLogP5.61
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.83
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 3-chloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine (CID 60605098) is 3-chloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 3-chloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 3-chloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine is FC(F)(F)c1cnc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is XSQYUBSQIBZJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N5/c22-18-10-16(21(23,24)25)12-28-20(18)27-11-15-13-30(17-4-2-1-3-5-17)29-19(15)14-6-8-26-9-7-14/h1-10,12-13H,11H2,(H,27,28).
What are the key properties of 3-chloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine?
3-chloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 429.83 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 60605098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).