1-[4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidin-1-yl]-3-methylbutan-1-one

C21H26F2N4O — CID 56662133

IUPAC1-[4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(NC(c2cnccn2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C21H26F2N4O/c1-14(2)11-20(28)27-9-5-16(6-10-27)26-21(19-13-24-7-8-25-19)17-4-3-15(22)12-18(17)23/h3-4,7-8,12-14,16,21,26H,5-6,9-11H2,1-2H3
InChIKeyRVPHJXCMPRPSSP-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.47
Rot. Bonds6

About 1-[4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidin-1-yl]-3-methylbutan-1-one

1-[4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 56662133) has the molecular formula C21H26F2N4O and a molecular weight of 388.46 g/mol. Its IUPAC name is 1-[4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidin-1-yl]-3-methylbutan-1-one
PubChem CID56662133
Molecular FormulaC21H26F2N4O
Molecular Weight388.46 g/mol
Exact Mass388.21
IUPAC Name1-[4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(NC(c2cnccn2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C21H26F2N4O/c1-14(2)11-20(28)27-9-5-16(6-10-27)26-21(19-13-24-7-8-25-19)17-4-3-15(22)12-18(17)23/h3-4,7-8,12-14,16,21,26H,5-6,9-11H2,1-2H3
InChIKeyRVPHJXCMPRPSSP-UHFFFAOYSA-N
XLogP3.47
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidin-1-yl]-3-methylbutan-1-one (CID 56662133) is 1-[4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC(NC(c2cnccn2)c2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is RVPHJXCMPRPSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O/c1-14(2)11-20(28)27-9-5-16(6-10-27)26-21(19-13-24-7-8-25-19)17-4-3-15(22)12-18(17)23/h3-4,7-8,12-14,16,21,26H,5-6,9-11H2,1-2H3.
What are the key properties of 1-[4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidin-1-yl]-3-methylbutan-1-one?
1-[4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 388.46 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2,4-difluorophenyl)-pyrazin-2-ylmethyl]amino]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 56662133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).