[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]methanone

C26H31F2N5O3 — CID 58334968

IUPAC[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]methanone
SMILESCO/N=C1\CC2(CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC2)Oc2ccc(F)cc21
InChIInChI=1S/C26H31F2N5O3/c1-35-31-21-16-25(36-22-3-2-19(27)15-20(21)22)5-12-33(13-6-25)24(34)26(28)7-10-32(11-8-26)17-18-4-9-30-23(29)14-18/h2-4,9,14-15H,5-8,10-13,16-17H2,1H3,(H2,29,30)/b31-21+
InChIKeyWOQKXBRSZOECOE-NJZRLIGZSA-N
MW499.56 g/mol
LogP3.30
Rot. Bonds4

About [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]methanone

[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]methanone (PubChem CID 58334968) has the molecular formula C26H31F2N5O3 and a molecular weight of 499.56 g/mol. Its IUPAC name is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]methanone
PubChem CID58334968
Molecular FormulaC26H31F2N5O3
Molecular Weight499.56 g/mol
Exact Mass499.24
IUPAC Name[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]methanone
SMILESCO/N=C1\CC2(CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC2)Oc2ccc(F)cc21
InChIInChI=1S/C26H31F2N5O3/c1-35-31-21-16-25(36-22-3-2-19(27)15-20(21)22)5-12-33(13-6-25)24(34)26(28)7-10-32(11-8-26)17-18-4-9-30-23(29)14-18/h2-4,9,14-15H,5-8,10-13,16-17H2,1H3,(H2,29,30)/b31-21+
InChIKeyWOQKXBRSZOECOE-NJZRLIGZSA-N
XLogP3.30
TPSA93.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]methanone?
The IUPAC name of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]methanone (CID 58334968) is [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]methanone is CO/N=C1\CC2(CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC2)Oc2ccc(F)cc21.
What is the InChIKey of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]methanone?
The InChIKey is WOQKXBRSZOECOE-NJZRLIGZSA-N. The full InChI is InChI=1S/C26H31F2N5O3/c1-35-31-21-16-25(36-22-3-2-19(27)15-20(21)22)5-12-33(13-6-25)24(34)26(28)7-10-32(11-8-26)17-18-4-9-30-23(29)14-18/h2-4,9,14-15H,5-8,10-13,16-17H2,1H3,(H2,29,30)/b31-21+.
What are the key properties of [1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]methanone?
[1-[(2-amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]methanone has a molecular weight of 499.56 g/mol, XLogP of 3.30, 4 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]-4-fluoropiperidin-4-yl]-[(4E)-6-fluoro-4-methoxyiminospiro[3H-chromene-2,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 58334968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).