[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone

C22H27F2N5O2 — CID 15986947

IUPAC[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone
SMILESNc1cc(CN2CCC(F)(C(=O)N3CCC(Oc4ccc(F)cn4)CC3)CC2)ccn1
InChIInChI=1S/C22H27F2N5O2/c23-17-1-2-20(27-14-17)31-18-4-9-29(10-5-18)21(30)22(24)6-11-28(12-7-22)15-16-3-8-26-19(25)13-16/h1-3,8,13-14,18H,4-7,9-12,15H2,(H2,25,26)
InChIKeyXPXKERBRMGNRKQ-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.57
Rot. Bonds5

About [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone

[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone (PubChem CID 15986947) has the molecular formula C22H27F2N5O2 and a molecular weight of 431.49 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone
PubChem CID15986947
Molecular FormulaC22H27F2N5O2
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone
SMILESNc1cc(CN2CCC(F)(C(=O)N3CCC(Oc4ccc(F)cn4)CC3)CC2)ccn1
InChIInChI=1S/C22H27F2N5O2/c23-17-1-2-20(27-14-17)31-18-4-9-29(10-5-18)21(30)22(24)6-11-28(12-7-22)15-16-3-8-26-19(25)13-16/h1-3,8,13-14,18H,4-7,9-12,15H2,(H2,25,26)
InChIKeyXPXKERBRMGNRKQ-UHFFFAOYSA-N
XLogP2.57
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
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-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone?
The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone (CID 15986947) is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone?
The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone is Nc1cc(CN2CCC(F)(C(=O)N3CCC(Oc4ccc(F)cn4)CC3)CC2)ccn1.
What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone?
The InChIKey is XPXKERBRMGNRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O2/c23-17-1-2-20(27-14-17)31-18-4-9-29(10-5-18)21(30)22(24)6-11-28(12-7-22)15-16-3-8-26-19(25)13-16/h1-3,8,13-14,18H,4-7,9-12,15H2,(H2,25,26).
What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone?
[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone has a molecular weight of 431.49 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 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-[(5-fluoro-2-pyridinyl)oxy]piperidin-1-yl]methanone is sourced from PubChem (CID 15986947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).