6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1,4-dimethyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]pyrimidin-4-amine

C20H18ClF3N8 — CID 134440894

IUPAC6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1,4-dimethyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]pyrimidin-4-amine
SMILESCc1nn(-c2cc(Nc3c(C)c(-c4ccc(C(F)(F)F)nc4)nn3C)ncn2)c(C)c1Cl
InChIInChI=1S/C20H18ClF3N8/c1-10-18(13-5-6-14(25-8-13)20(22,23)24)30-31(4)19(10)28-15-7-16(27-9-26-15)32-12(3)17(21)11(2)29-32/h5-9H,1-4H3,(H,26,27,28)
InChIKeyMCJYYIPIAUEZSW-UHFFFAOYSA-N
MW462.87 g/mol
LogP4.80
Rot. Bonds4

About 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1,4-dimethyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]pyrimidin-4-amine

6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1,4-dimethyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]pyrimidin-4-amine (PubChem CID 134440894) has the molecular formula C20H18ClF3N8 and a molecular weight of 462.87 g/mol. Its IUPAC name is 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1,4-dimethyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1,4-dimethyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]pyrimidin-4-amine
PubChem CID134440894
Molecular FormulaC20H18ClF3N8
Molecular Weight462.87 g/mol
Exact Mass462.13
IUPAC Name6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1,4-dimethyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]pyrimidin-4-amine
SMILESCc1nn(-c2cc(Nc3c(C)c(-c4ccc(C(F)(F)F)nc4)nn3C)ncn2)c(C)c1Cl
InChIInChI=1S/C20H18ClF3N8/c1-10-18(13-5-6-14(25-8-13)20(22,23)24)30-31(4)19(10)28-15-7-16(27-9-26-15)32-12(3)17(21)11(2)29-32/h5-9H,1-4H3,(H,26,27,28)
InChIKeyMCJYYIPIAUEZSW-UHFFFAOYSA-N
XLogP4.80
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.87
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1,4-dimethyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]pyrimidin-4-amine?
The IUPAC name of 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1,4-dimethyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]pyrimidin-4-amine (CID 134440894) is 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1,4-dimethyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1,4-dimethyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]pyrimidin-4-amine?
The canonical SMILES for 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1,4-dimethyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]pyrimidin-4-amine is Cc1nn(-c2cc(Nc3c(C)c(-c4ccc(C(F)(F)F)nc4)nn3C)ncn2)c(C)c1Cl.
What is the InChIKey of 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1,4-dimethyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]pyrimidin-4-amine?
The InChIKey is MCJYYIPIAUEZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N8/c1-10-18(13-5-6-14(25-8-13)20(22,23)24)30-31(4)19(10)28-15-7-16(27-9-26-15)32-12(3)17(21)11(2)29-32/h5-9H,1-4H3,(H,26,27,28).
What are the key properties of 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1,4-dimethyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]pyrimidin-4-amine?
6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1,4-dimethyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]pyrimidin-4-amine has a molecular weight of 462.87 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1,4-dimethyl-3-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-5-yl]pyrimidin-4-amine is sourced from PubChem (CID 134440894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).