[1-(difluoromethyl)pyrazol-4-yl]-[3-[(2,5,6-trimethylpyrimidin-4-yl)amino]azocan-1-yl]methanone

C19H26F2N6O — CID 154788196

IUPAC[1-(difluoromethyl)pyrazol-4-yl]-[3-[(2,5,6-trimethylpyrimidin-4-yl)amino]azocan-1-yl]methanone
SMILESCc1nc(C)c(C)c(NC2CCCCCN(C(=O)c3cnn(C(F)F)c3)C2)n1
InChIInChI=1S/C19H26F2N6O/c1-12-13(2)23-14(3)24-17(12)25-16-7-5-4-6-8-26(11-16)18(28)15-9-22-27(10-15)19(20)21/h9-10,16,19H,4-8,11H2,1-3H3,(H,23,24,25)
InChIKeyDNFYPXPEFOQZRG-UHFFFAOYSA-N
MW392.45 g/mol
LogP3.49
Rot. Bonds4

About [1-(difluoromethyl)pyrazol-4-yl]-[3-[(2,5,6-trimethylpyrimidin-4-yl)amino]azocan-1-yl]methanone

[1-(difluoromethyl)pyrazol-4-yl]-[3-[(2,5,6-trimethylpyrimidin-4-yl)amino]azocan-1-yl]methanone (PubChem CID 154788196) has the molecular formula C19H26F2N6O and a molecular weight of 392.45 g/mol. Its IUPAC name is [1-(difluoromethyl)pyrazol-4-yl]-[3-[(2,5,6-trimethylpyrimidin-4-yl)amino]azocan-1-yl]methanone.

Molecular Properties

Compound Name[1-(difluoromethyl)pyrazol-4-yl]-[3-[(2,5,6-trimethylpyrimidin-4-yl)amino]azocan-1-yl]methanone
PubChem CID154788196
Molecular FormulaC19H26F2N6O
Molecular Weight392.45 g/mol
Exact Mass392.21
IUPAC Name[1-(difluoromethyl)pyrazol-4-yl]-[3-[(2,5,6-trimethylpyrimidin-4-yl)amino]azocan-1-yl]methanone
SMILESCc1nc(C)c(C)c(NC2CCCCCN(C(=O)c3cnn(C(F)F)c3)C2)n1
InChIInChI=1S/C19H26F2N6O/c1-12-13(2)23-14(3)24-17(12)25-16-7-5-4-6-8-26(11-16)18(28)15-9-22-27(10-15)19(20)21/h9-10,16,19H,4-8,11H2,1-3H3,(H,23,24,25)
InChIKeyDNFYPXPEFOQZRG-UHFFFAOYSA-N
XLogP3.49
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)pyrazol-4-yl]-[3-[(2,5,6-trimethylpyrimidin-4-yl)amino]azocan-1-yl]methanone?
The IUPAC name of [1-(difluoromethyl)pyrazol-4-yl]-[3-[(2,5,6-trimethylpyrimidin-4-yl)amino]azocan-1-yl]methanone (CID 154788196) is [1-(difluoromethyl)pyrazol-4-yl]-[3-[(2,5,6-trimethylpyrimidin-4-yl)amino]azocan-1-yl]methanone.
What is the SMILES notation for [1-(difluoromethyl)pyrazol-4-yl]-[3-[(2,5,6-trimethylpyrimidin-4-yl)amino]azocan-1-yl]methanone?
The canonical SMILES for [1-(difluoromethyl)pyrazol-4-yl]-[3-[(2,5,6-trimethylpyrimidin-4-yl)amino]azocan-1-yl]methanone is Cc1nc(C)c(C)c(NC2CCCCCN(C(=O)c3cnn(C(F)F)c3)C2)n1.
What is the InChIKey of [1-(difluoromethyl)pyrazol-4-yl]-[3-[(2,5,6-trimethylpyrimidin-4-yl)amino]azocan-1-yl]methanone?
The InChIKey is DNFYPXPEFOQZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N6O/c1-12-13(2)23-14(3)24-17(12)25-16-7-5-4-6-8-26(11-16)18(28)15-9-22-27(10-15)19(20)21/h9-10,16,19H,4-8,11H2,1-3H3,(H,23,24,25).
What are the key properties of [1-(difluoromethyl)pyrazol-4-yl]-[3-[(2,5,6-trimethylpyrimidin-4-yl)amino]azocan-1-yl]methanone?
[1-(difluoromethyl)pyrazol-4-yl]-[3-[(2,5,6-trimethylpyrimidin-4-yl)amino]azocan-1-yl]methanone has a molecular weight of 392.45 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)pyrazol-4-yl]-[3-[(2,5,6-trimethylpyrimidin-4-yl)amino]azocan-1-yl]methanone is sourced from PubChem (CID 154788196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).