N-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine

C22H20F3N7 — CID 134440036

IUPACN-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine
SMILESCc1cc(C(F)F)n(-c2cc(Nc3nn(C)c(-c4ccc(F)cc4)c3C3CC3)ncn2)n1
InChIInChI=1S/C22H20F3N7/c1-12-9-16(21(24)25)32(29-12)18-10-17(26-11-27-18)28-22-19(13-3-4-13)20(31(2)30-22)14-5-7-15(23)8-6-14/h5-11,13,21H,3-4H2,1-2H3,(H,26,27,28,30)
InChIKeyVWFMWZWPUIAAGN-UHFFFAOYSA-N
MW439.45 g/mol
LogP5.07
Rot. Bonds6

About N-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine

N-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine (PubChem CID 134440036) has the molecular formula C22H20F3N7 and a molecular weight of 439.45 g/mol. Its IUPAC name is N-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine
PubChem CID134440036
Molecular FormulaC22H20F3N7
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC NameN-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine
SMILESCc1cc(C(F)F)n(-c2cc(Nc3nn(C)c(-c4ccc(F)cc4)c3C3CC3)ncn2)n1
InChIInChI=1S/C22H20F3N7/c1-12-9-16(21(24)25)32(29-12)18-10-17(26-11-27-18)28-22-19(13-3-4-13)20(31(2)30-22)14-5-7-15(23)8-6-14/h5-11,13,21H,3-4H2,1-2H3,(H,26,27,28,30)
InChIKeyVWFMWZWPUIAAGN-UHFFFAOYSA-N
XLogP5.07
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.45
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine?
The IUPAC name of N-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine (CID 134440036) is N-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine is Cc1cc(C(F)F)n(-c2cc(Nc3nn(C)c(-c4ccc(F)cc4)c3C3CC3)ncn2)n1.
What is the InChIKey of N-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine?
The InChIKey is VWFMWZWPUIAAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7/c1-12-9-16(21(24)25)32(29-12)18-10-17(26-11-27-18)28-22-19(13-3-4-13)20(31(2)30-22)14-5-7-15(23)8-6-14/h5-11,13,21H,3-4H2,1-2H3,(H,26,27,28,30).
What are the key properties of N-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine?
N-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine has a molecular weight of 439.45 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclopropyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 134440036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).