[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]methanone

C22H27F3N6O — CID 15987311

IUPAC[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]methanone
SMILESNc1cc(CN2CCC(F)(C(=O)N3CCC(Nc4ncc(F)cc4F)CC3)CC2)ccn1
InChIInChI=1S/C22H27F3N6O/c23-16-12-18(24)20(28-13-16)29-17-2-7-31(8-3-17)21(32)22(25)4-9-30(10-5-22)14-15-1-6-27-19(26)11-15/h1,6,11-13,17H,2-5,7-10,14H2,(H2,26,27)(H,28,29)
InChIKeyQXWIJTQOMMAKIJ-UHFFFAOYSA-N
MW448.49 g/mol
LogP2.74
Rot. Bonds5

About [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]methanone

[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]methanone (PubChem CID 15987311) has the molecular formula C22H27F3N6O and a molecular weight of 448.49 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]methanone
PubChem CID15987311
Molecular FormulaC22H27F3N6O
Molecular Weight448.49 g/mol
Exact Mass448.22
IUPAC Name[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]methanone
SMILESNc1cc(CN2CCC(F)(C(=O)N3CCC(Nc4ncc(F)cc4F)CC3)CC2)ccn1
InChIInChI=1S/C22H27F3N6O/c23-16-12-18(24)20(28-13-16)29-17-2-7-31(8-3-17)21(32)22(25)4-9-30(10-5-22)14-15-1-6-27-19(26)11-15/h1,6,11-13,17H,2-5,7-10,14H2,(H2,26,27)(H,28,29)
InChIKeyQXWIJTQOMMAKIJ-UHFFFAOYSA-N
XLogP2.74
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]methanone?
The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]methanone (CID 15987311) is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]methanone?
The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]methanone is Nc1cc(CN2CCC(F)(C(=O)N3CCC(Nc4ncc(F)cc4F)CC3)CC2)ccn1.
What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]methanone?
The InChIKey is QXWIJTQOMMAKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O/c23-16-12-18(24)20(28-13-16)29-17-2-7-31(8-3-17)21(32)22(25)4-9-30(10-5-22)14-15-1-6-27-19(26)11-15/h1,6,11-13,17H,2-5,7-10,14H2,(H2,26,27)(H,28,29).
What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]methanone?
[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]methanone has a molecular weight of 448.49 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(3,5-difluoro-2-pyridinyl)amino]piperidin-1-yl]methanone is sourced from PubChem (CID 15987311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).