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

C21H19F5N8 — CID 134440180

IUPACN-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]-6-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
SMILESCc1nn(-c2cc(Nc3c(C)c(-c4ccc(C(F)F)nc4)nn3C)ncn2)c(C)c1C(F)(F)F
InChIInChI=1S/C21H19F5N8/c1-10-18(13-5-6-14(19(22)23)27-8-13)32-33(4)20(10)30-15-7-16(29-9-28-15)34-12(3)17(11(2)31-34)21(24,25)26/h5-9,19H,1-4H3,(H,28,29,30)
InChIKeyJPQTZHQDZNLJGG-UHFFFAOYSA-N
MW478.43 g/mol
LogP5.08
Rot. Bonds5

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

N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]-6-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine (PubChem CID 134440180) has the molecular formula C21H19F5N8 and a molecular weight of 478.43 g/mol. Its IUPAC name is N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]-6-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]-6-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
PubChem CID134440180
Molecular FormulaC21H19F5N8
Molecular Weight478.43 g/mol
Exact Mass478.17
IUPAC NameN-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]-6-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine
SMILESCc1nn(-c2cc(Nc3c(C)c(-c4ccc(C(F)F)nc4)nn3C)ncn2)c(C)c1C(F)(F)F
InChIInChI=1S/C21H19F5N8/c1-10-18(13-5-6-14(19(22)23)27-8-13)32-33(4)20(10)30-15-7-16(29-9-28-15)34-12(3)17(11(2)31-34)21(24,25)26/h5-9,19H,1-4H3,(H,28,29,30)
InChIKeyJPQTZHQDZNLJGG-UHFFFAOYSA-N
XLogP5.08
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.43
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]-6-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
The IUPAC name of N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]-6-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine (CID 134440180) is N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]-6-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]-6-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]-6-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine is Cc1nn(-c2cc(Nc3c(C)c(-c4ccc(C(F)F)nc4)nn3C)ncn2)c(C)c1C(F)(F)F.
What is the InChIKey of N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]-6-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
The InChIKey is JPQTZHQDZNLJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N8/c1-10-18(13-5-6-14(19(22)23)27-8-13)32-33(4)20(10)30-15-7-16(29-9-28-15)34-12(3)17(11(2)31-34)21(24,25)26/h5-9,19H,1-4H3,(H,28,29,30).
What are the key properties of N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]-6-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine?
N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]-6-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine has a molecular weight of 478.43 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]-6-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 134440180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).