6-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

C22H18F3N5O3S — CID 42635813

IUPAC6-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(Cn2cc(-c3cc(Nc4ccc(OC(F)(F)F)cc4)ncn3)cn2)cc1
InChIInChI=1S/C22H18F3N5O3S/c1-34(31,32)19-8-2-15(3-9-19)12-30-13-16(11-28-30)20-10-21(27-14-26-20)29-17-4-6-18(7-5-17)33-22(23,24)25/h2-11,13-14H,12H2,1H3,(H,26,27,29)
InChIKeyRLNWDXSAXWWYGC-UHFFFAOYSA-N
MW489.48 g/mol
LogP4.43
Rot. Bonds7

About 6-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

6-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (PubChem CID 42635813) has the molecular formula C22H18F3N5O3S and a molecular weight of 489.48 g/mol. Its IUPAC name is 6-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
PubChem CID42635813
Molecular FormulaC22H18F3N5O3S
Molecular Weight489.48 g/mol
Exact Mass489.11
IUPAC Name6-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(Cn2cc(-c3cc(Nc4ccc(OC(F)(F)F)cc4)ncn3)cn2)cc1
InChIInChI=1S/C22H18F3N5O3S/c1-34(31,32)19-8-2-15(3-9-19)12-30-13-16(11-28-30)20-10-21(27-14-26-20)29-17-4-6-18(7-5-17)33-22(23,24)25/h2-11,13-14H,12H2,1H3,(H,26,27,29)
InChIKeyRLNWDXSAXWWYGC-UHFFFAOYSA-N
XLogP4.43
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The IUPAC name of 6-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (CID 42635813) is 6-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The canonical SMILES for 6-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is CS(=O)(=O)c1ccc(Cn2cc(-c3cc(Nc4ccc(OC(F)(F)F)cc4)ncn3)cn2)cc1.
What is the InChIKey of 6-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The InChIKey is RLNWDXSAXWWYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O3S/c1-34(31,32)19-8-2-15(3-9-19)12-30-13-16(11-28-30)20-10-21(27-14-26-20)29-17-4-6-18(7-5-17)33-22(23,24)25/h2-11,13-14H,12H2,1H3,(H,26,27,29).
What are the key properties of 6-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
6-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine has a molecular weight of 489.48 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 42635813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).