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

C20H17ClF4N8 — CID 146396505

IUPAC6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine
SMILESCc1nn(-c2cc(Nc3c(C)c(-c4ccc(C(F)F)nc4)nn3C)ncn2)c(C(F)F)c1Cl
InChIInChI=1S/C20H17ClF4N8/c1-9-16(11-4-5-12(18(22)23)26-7-11)31-32(3)20(9)29-13-6-14(28-8-27-13)33-17(19(24)25)15(21)10(2)30-33/h4-8,18-19H,1-3H3,(H,27,28,29)
InChIKeyZULYFNJOQOATMC-UHFFFAOYSA-N
MW480.86 g/mol
LogP5.35
Rot. Bonds6

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

6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine (PubChem CID 146396505) has the molecular formula C20H17ClF4N8 and a molecular weight of 480.86 g/mol. Its IUPAC name is 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine
PubChem CID146396505
Molecular FormulaC20H17ClF4N8
Molecular Weight480.86 g/mol
Exact Mass480.12
IUPAC Name6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine
SMILESCc1nn(-c2cc(Nc3c(C)c(-c4ccc(C(F)F)nc4)nn3C)ncn2)c(C(F)F)c1Cl
InChIInChI=1S/C20H17ClF4N8/c1-9-16(11-4-5-12(18(22)23)26-7-11)31-32(3)20(9)29-13-6-14(28-8-27-13)33-17(19(24)25)15(21)10(2)30-33/h4-8,18-19H,1-3H3,(H,27,28,29)
InChIKeyZULYFNJOQOATMC-UHFFFAOYSA-N
XLogP5.35
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.86
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine?
The IUPAC name of 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine (CID 146396505) is 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine?
The canonical SMILES for 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine is Cc1nn(-c2cc(Nc3c(C)c(-c4ccc(C(F)F)nc4)nn3C)ncn2)c(C(F)F)c1Cl.
What is the InChIKey of 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine?
The InChIKey is ZULYFNJOQOATMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF4N8/c1-9-16(11-4-5-12(18(22)23)26-7-11)31-32(3)20(9)29-13-6-14(28-8-27-13)33-17(19(24)25)15(21)10(2)30-33/h4-8,18-19H,1-3H3,(H,27,28,29).
What are the key properties of 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine?
6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine has a molecular weight of 480.86 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[3-[6-(difluoromethyl)-3-pyridinyl]-1,4-dimethylpyrazol-5-yl]pyrimidin-4-amine is sourced from PubChem (CID 146396505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).