4-chloro-6-[1-(difluoromethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine

C16H11ClF5N5O — CID 166101676

IUPAC4-chloro-6-[1-(difluoromethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
SMILESNc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OC(F)(F)F)n1
InChIInChI=1S/C16H11ClF5N5O/c17-12-6-10(24-15(23)25-12)13-9(7-27(26-13)14(18)19)5-8-3-1-2-4-11(8)28-16(20,21)22/h1-4,6-7,14H,5H2,(H2,23,24,25)
InChIKeyHIYQGRYZVFFUJP-UHFFFAOYSA-N
MW419.74 g/mol
LogP4.46
Rot. Bonds5

About 4-chloro-6-[1-(difluoromethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine

4-chloro-6-[1-(difluoromethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine (PubChem CID 166101676) has the molecular formula C16H11ClF5N5O and a molecular weight of 419.74 g/mol. Its IUPAC name is 4-chloro-6-[1-(difluoromethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-[1-(difluoromethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
PubChem CID166101676
Molecular FormulaC16H11ClF5N5O
Molecular Weight419.74 g/mol
Exact Mass419.06
IUPAC Name4-chloro-6-[1-(difluoromethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
SMILESNc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OC(F)(F)F)n1
InChIInChI=1S/C16H11ClF5N5O/c17-12-6-10(24-15(23)25-12)13-9(7-27(26-13)14(18)19)5-8-3-1-2-4-11(8)28-16(20,21)22/h1-4,6-7,14H,5H2,(H2,23,24,25)
InChIKeyHIYQGRYZVFFUJP-UHFFFAOYSA-N
XLogP4.46
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.74
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[1-(difluoromethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-chloro-6-[1-(difluoromethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine (CID 166101676) is 4-chloro-6-[1-(difluoromethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-[1-(difluoromethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-[1-(difluoromethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine is Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OC(F)(F)F)n1.
What is the InChIKey of 4-chloro-6-[1-(difluoromethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The InChIKey is HIYQGRYZVFFUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF5N5O/c17-12-6-10(24-15(23)25-12)13-9(7-27(26-13)14(18)19)5-8-3-1-2-4-11(8)28-16(20,21)22/h1-4,6-7,14H,5H2,(H2,23,24,25).
What are the key properties of 4-chloro-6-[1-(difluoromethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
4-chloro-6-[1-(difluoromethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine has a molecular weight of 419.74 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[1-(difluoromethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 166101676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).