[4-[cyclopropyl(pyrimidin-4-yl)amino]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone

C18H22F2N6O — CID 171328772

IUPAC[4-[cyclopropyl(pyrimidin-4-yl)amino]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone
SMILESCn1cc(C(=O)N2CCC(N(c3ccncn3)C3CC3)CC2)c(C(F)F)n1
InChIInChI=1S/C18H22F2N6O/c1-24-10-14(16(23-24)17(19)20)18(27)25-8-5-13(6-9-25)26(12-2-3-12)15-4-7-21-11-22-15/h4,7,10-13,17H,2-3,5-6,8-9H2,1H3
InChIKeyXZZRVUIWIDIJHO-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.42
Rot. Bonds5

About [4-[cyclopropyl(pyrimidin-4-yl)amino]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone

[4-[cyclopropyl(pyrimidin-4-yl)amino]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone (PubChem CID 171328772) has the molecular formula C18H22F2N6O and a molecular weight of 376.41 g/mol. Its IUPAC name is [4-[cyclopropyl(pyrimidin-4-yl)amino]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-[cyclopropyl(pyrimidin-4-yl)amino]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone
PubChem CID171328772
Molecular FormulaC18H22F2N6O
Molecular Weight376.41 g/mol
Exact Mass376.18
IUPAC Name[4-[cyclopropyl(pyrimidin-4-yl)amino]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone
SMILESCn1cc(C(=O)N2CCC(N(c3ccncn3)C3CC3)CC2)c(C(F)F)n1
InChIInChI=1S/C18H22F2N6O/c1-24-10-14(16(23-24)17(19)20)18(27)25-8-5-13(6-9-25)26(12-2-3-12)15-4-7-21-11-22-15/h4,7,10-13,17H,2-3,5-6,8-9H2,1H3
InChIKeyXZZRVUIWIDIJHO-UHFFFAOYSA-N
XLogP2.42
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[cyclopropyl(pyrimidin-4-yl)amino]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone?
The IUPAC name of [4-[cyclopropyl(pyrimidin-4-yl)amino]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone (CID 171328772) is [4-[cyclopropyl(pyrimidin-4-yl)amino]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone.
What is the SMILES notation for [4-[cyclopropyl(pyrimidin-4-yl)amino]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone?
The canonical SMILES for [4-[cyclopropyl(pyrimidin-4-yl)amino]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone is Cn1cc(C(=O)N2CCC(N(c3ccncn3)C3CC3)CC2)c(C(F)F)n1.
What is the InChIKey of [4-[cyclopropyl(pyrimidin-4-yl)amino]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone?
The InChIKey is XZZRVUIWIDIJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N6O/c1-24-10-14(16(23-24)17(19)20)18(27)25-8-5-13(6-9-25)26(12-2-3-12)15-4-7-21-11-22-15/h4,7,10-13,17H,2-3,5-6,8-9H2,1H3.
What are the key properties of [4-[cyclopropyl(pyrimidin-4-yl)amino]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone?
[4-[cyclopropyl(pyrimidin-4-yl)amino]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone has a molecular weight of 376.41 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[cyclopropyl(pyrimidin-4-yl)amino]piperidin-1-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone is sourced from PubChem (CID 171328772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).