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

C20H19F3N8 — CID 134440591

IUPACN-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]-6-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine
SMILESCc1nn(-c2cc(Nc3c(C)c(-c4ccc(C(F)F)nc4)nn3C)ncn2)c(C)c1F
InChIInChI=1S/C20H19F3N8/c1-10-18(13-5-6-14(19(22)23)24-8-13)29-30(4)20(10)27-15-7-16(26-9-25-15)31-12(3)17(21)11(2)28-31/h5-9,19H,1-4H3,(H,25,26,27)
InChIKeyHAZMGJZCUQILTE-UHFFFAOYSA-N
MW428.42 g/mol
LogP4.20
Rot. Bonds5

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

N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]-6-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine (PubChem CID 134440591) has the molecular formula C20H19F3N8 and a molecular weight of 428.42 g/mol. Its IUPAC name is N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]-6-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]-6-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine
PubChem CID134440591
Molecular FormulaC20H19F3N8
Molecular Weight428.42 g/mol
Exact Mass428.17
IUPAC NameN-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]-6-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine
SMILESCc1nn(-c2cc(Nc3c(C)c(-c4ccc(C(F)F)nc4)nn3C)ncn2)c(C)c1F
InChIInChI=1S/C20H19F3N8/c1-10-18(13-5-6-14(19(22)23)24-8-13)29-30(4)20(10)27-15-7-16(26-9-25-15)31-12(3)17(21)11(2)28-31/h5-9,19H,1-4H3,(H,25,26,27)
InChIKeyHAZMGJZCUQILTE-UHFFFAOYSA-N
XLogP4.20
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 54.20
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-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine?
The IUPAC name of N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]-6-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine (CID 134440591) is N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]-6-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]-6-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]-6-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine is Cc1nn(-c2cc(Nc3c(C)c(-c4ccc(C(F)F)nc4)nn3C)ncn2)c(C)c1F.
What is the InChIKey of N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]-6-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine?
The InChIKey is HAZMGJZCUQILTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N8/c1-10-18(13-5-6-14(19(22)23)24-8-13)29-30(4)20(10)27-15-7-16(26-9-25-15)31-12(3)17(21)11(2)28-31/h5-9,19H,1-4H3,(H,25,26,27).
What are the key properties of N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]-6-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine?
N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]-6-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine has a molecular weight of 428.42 g/mol, XLogP of 4.20, 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-(4-fluoro-3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 134440591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).