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

C27H38FN7O — CID 58793929

IUPAC[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone
SMILESNc1cc(CN2CCC(C(=O)N3CCC(CN4CCN(c5ccc(F)cn5)CC4)CC3)CC2)ccn1
InChIInChI=1S/C27H38FN7O/c28-24-1-2-26(31-18-24)34-15-13-33(14-16-34)19-21-4-11-35(12-5-21)27(36)23-6-9-32(10-7-23)20-22-3-8-30-25(29)17-22/h1-3,8,17-18,21,23H,4-7,9-16,19-20H2,(H2,29,30)
InChIKeyICOMALQJCYMXGC-UHFFFAOYSA-N
MW495.65 g/mol
LogP2.47
Rot. Bonds6

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

[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone (PubChem CID 58793929) has the molecular formula C27H38FN7O and a molecular weight of 495.65 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone
PubChem CID58793929
Molecular FormulaC27H38FN7O
Molecular Weight495.65 g/mol
Exact Mass495.31
IUPAC Name[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone
SMILESNc1cc(CN2CCC(C(=O)N3CCC(CN4CCN(c5ccc(F)cn5)CC4)CC3)CC2)ccn1
InChIInChI=1S/C27H38FN7O/c28-24-1-2-26(31-18-24)34-15-13-33(14-16-34)19-21-4-11-35(12-5-21)27(36)23-6-9-32(10-7-23)20-22-3-8-30-25(29)17-22/h1-3,8,17-18,21,23H,4-7,9-16,19-20H2,(H2,29,30)
InChIKeyICOMALQJCYMXGC-UHFFFAOYSA-N
XLogP2.47
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone (CID 58793929) is [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone is Nc1cc(CN2CCC(C(=O)N3CCC(CN4CCN(c5ccc(F)cn5)CC4)CC3)CC2)ccn1.
What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is ICOMALQJCYMXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN7O/c28-24-1-2-26(31-18-24)34-15-13-33(14-16-34)19-21-4-11-35(12-5-21)27(36)23-6-9-32(10-7-23)20-22-3-8-30-25(29)17-22/h1-3,8,17-18,21,23H,4-7,9-16,19-20H2,(H2,29,30).
What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone?
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 495.65 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-[[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 58793929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).