1-[4-[C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]piperazin-1-yl]prop-2-en-1-one

C25H24FN5O2 — CID 154990794

IUPAC1-[4-[C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(/C(=N\C)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2N=C)CC1
InChIInChI=1S/C25H24FN5O2/c1-4-21(33)30-9-11-31(12-10-30)25(28-3)20-15-29-24(22(26)23(20)27-2)19-14-17(32)13-16-7-5-6-8-18(16)19/h4-8,13-15,32H,1-2,9-12H2,3H3/b28-25-
InChIKeyVQOYFCHVMPOGQB-FVDSYPCUSA-N
MW445.50 g/mol
LogP3.79
Rot. Bonds4

About 1-[4-[C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 154990794) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 1-[4-[C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID154990794
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name1-[4-[C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(/C(=N\C)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2N=C)CC1
InChIInChI=1S/C25H24FN5O2/c1-4-21(33)30-9-11-31(12-10-30)25(28-3)20-15-29-24(22(26)23(20)27-2)19-14-17(32)13-16-7-5-6-8-18(16)19/h4-8,13-15,32H,1-2,9-12H2,3H3/b28-25-
InChIKeyVQOYFCHVMPOGQB-FVDSYPCUSA-N
XLogP3.79
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-(hydroxymethyl)carbonimidoyl]piperidin-4-ol
CID 166157581
tert-butyl 4-[C-[6-(8-chloro-7-fluoronaphthalen-1-yl)-5-fluoro-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]-2-cyanopiperazine-1-carboxylate
CID 154990644
1-[4-[8-chloro-6-fluoro-4,7-bis(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 160803631
9-chloro-7-fluoro-8-(3-hydroxynaphthalen-1-yl)-1'-prop-2-enoylspiro[3H-pyrano[3,2-c]quinoline-2,4'-piperidine]-4-one
CID 156809227
1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 135148735
1-[3-[6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one
CID 135275353
4-(3-hydroxynaphthalen-1-yl)-6-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)pyrimidine-5-carbonitrile
CID 146330532
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(3,3,3-trifluoropropylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019035
1-[(2S)-4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 147204301
[(2S)-1-methylpyrrolidin-2-yl]methyl N-[2-(8-chloro-7-fluoronaphthalen-1-yl)-3-fluoro-5-[N-methyl-C-[(2R)-2-methyl-4-prop-2-enoylpiperazin-1-yl]carbonimidoyl]-4-pyridinyl]methanimidate
CID 154644222
1-[4-[8-fluoro-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 154644329
1-[3-[[4-(3-hydroxynaphthalen-1-yl)-1,6-naphthyridin-8-yl]amino]azetidin-1-yl]prop-2-en-1-one
CID 135279102

Frequently Asked Questions

What is the IUPAC name of 1-[4-[C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]piperazin-1-yl]prop-2-en-1-one (CID 154990794) is 1-[4-[C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(/C(=N\C)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2N=C)CC1.
What is the InChIKey of 1-[4-[C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is VQOYFCHVMPOGQB-FVDSYPCUSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-4-21(33)30-9-11-31(12-10-30)25(28-3)20-15-29-24(22(26)23(20)27-2)19-14-17(32)13-16-7-5-6-8-18(16)19/h4-8,13-15,32H,1-2,9-12H2,3H3/b28-25-.
What are the key properties of 1-[4-[C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 445.50 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-methylcarbonimidoyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154990794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).