1-[(2E,4Z)-5-fluoro-7-methyl-3-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methylamino]octa-2,4,6-trien-4-yl]pyrrolidin-3-amine

C23H32FN5 — CID 176561477

IUPAC1-[(2E,4Z)-5-fluoro-7-methyl-3-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methylamino]octa-2,4,6-trien-4-yl]pyrrolidin-3-amine
SMILESC=N/C=C\N=C1\C=CC(CNC(=C/C)/C(=C(/F)C=C(C)C)N2CCC(N)C2)=CC1
InChIInChI=1S/C23H32FN5/c1-5-22(23(21(24)14-17(2)3)29-13-10-19(25)16-29)28-15-18-6-8-20(9-7-18)27-12-11-26-4/h5-8,11-12,14,19,28H,4,9-10,13,15-16,25H2,1-3H3/b12-11-,22-5+,23-21-,27-20-
InChIKeyUGXVGHCQSPMYFF-DFGWVXBLSA-N
MW397.54 g/mol
LogP4.16
Rot. Bonds8

About 1-[(2E,4Z)-5-fluoro-7-methyl-3-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methylamino]octa-2,4,6-trien-4-yl]pyrrolidin-3-amine

1-[(2E,4Z)-5-fluoro-7-methyl-3-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methylamino]octa-2,4,6-trien-4-yl]pyrrolidin-3-amine (PubChem CID 176561477) has the molecular formula C23H32FN5 and a molecular weight of 397.54 g/mol. Its IUPAC name is 1-[(2E,4Z)-5-fluoro-7-methyl-3-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methylamino]octa-2,4,6-trien-4-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[(2E,4Z)-5-fluoro-7-methyl-3-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methylamino]octa-2,4,6-trien-4-yl]pyrrolidin-3-amine
PubChem CID176561477
Molecular FormulaC23H32FN5
Molecular Weight397.54 g/mol
Exact Mass397.26
IUPAC Name1-[(2E,4Z)-5-fluoro-7-methyl-3-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methylamino]octa-2,4,6-trien-4-yl]pyrrolidin-3-amine
SMILESC=N/C=C\N=C1\C=CC(CNC(=C/C)/C(=C(/F)C=C(C)C)N2CCC(N)C2)=CC1
InChIInChI=1S/C23H32FN5/c1-5-22(23(21(24)14-17(2)3)29-13-10-19(25)16-29)28-15-18-6-8-20(9-7-18)27-12-11-26-4/h5-8,11-12,14,19,28H,4,9-10,13,15-16,25H2,1-3H3/b12-11-,22-5+,23-21-,27-20-
InChIKeyUGXVGHCQSPMYFF-DFGWVXBLSA-N
XLogP4.16
TPSA66.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[1-[6-amino-4-fluoro-3-(1-methylazet-1-ium-3-yl)cyclohexa-1,3-dien-1-yl]-4-(3,3-difluoropyrrolidin-1-yl)-1-iminopentan-2-yl]ethane-1,2-diamine
CID 123151731
(3Z,5Z)-2-[(5E)-5-butylidene-3-(N-ethenyl-C-methylcarbonimidoyl)-2H-pyrrol-1-yl]-9-fluoro-5,8-dimethylnona-3,5-diene-3,6-diamine
CID 130390370
(2E,4E)-N-[1-[3-methyl-2-[(1Z)-3-methylidene-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]penta-1,4-dienyl]-1,4-diazabicyclo[3.2.1]oct-2-en-4-yl]ethenyl]-4-(2-methyl-3H-pyrrol-4-yl)hepta-2,4,6-trien-2-amine
CID 155001995
5-(6-fluoro-1,2-dihydropyridin-4-yl)-N-pyrrolidin-3-yl-2H-indol-7-amine
CID 163773314
[4-Cyclopropyl-4-fluoro-3-[5-(pyrrolidin-3-ylamino)-7-azoniabicyclo[4.2.0]octa-2,4,6,7-tetraen-3-yl]buta-1,3-dienyl]azanium
CID 164014420
N-[[(4E)-6-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-3-methyl-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
CID 168936916
N-[[5-fluoro-4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-methyl-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
CID 168937072
4-(1,4-diazepan-1-yl)-N-[[(4E)-6-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine
CID 168937117
(2E,4E)-N-[[(4Z)-4-butylidene-5-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-7-methyl-4-piperazin-1-ylnona-2,4,6-trien-3-amine
CID 168937126
N-[[(4Z)-4-butylidene-5-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
CID 168937316
4-(1,4-diazepan-1-yl)-3-fluoro-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine
CID 168937399
3-fluoro-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-pyrrolidin-1-yl-1,2-dihydropyridin-5-amine
CID 176561539

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-5-fluoro-7-methyl-3-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methylamino]octa-2,4,6-trien-4-yl]pyrrolidin-3-amine?
The IUPAC name of 1-[(2E,4Z)-5-fluoro-7-methyl-3-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methylamino]octa-2,4,6-trien-4-yl]pyrrolidin-3-amine (CID 176561477) is 1-[(2E,4Z)-5-fluoro-7-methyl-3-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methylamino]octa-2,4,6-trien-4-yl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[(2E,4Z)-5-fluoro-7-methyl-3-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methylamino]octa-2,4,6-trien-4-yl]pyrrolidin-3-amine?
The canonical SMILES for 1-[(2E,4Z)-5-fluoro-7-methyl-3-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methylamino]octa-2,4,6-trien-4-yl]pyrrolidin-3-amine is C=N/C=C\N=C1\C=CC(CNC(=C/C)/C(=C(/F)C=C(C)C)N2CCC(N)C2)=CC1.
What is the InChIKey of 1-[(2E,4Z)-5-fluoro-7-methyl-3-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methylamino]octa-2,4,6-trien-4-yl]pyrrolidin-3-amine?
The InChIKey is UGXVGHCQSPMYFF-DFGWVXBLSA-N. The full InChI is InChI=1S/C23H32FN5/c1-5-22(23(21(24)14-17(2)3)29-13-10-19(25)16-29)28-15-18-6-8-20(9-7-18)27-12-11-26-4/h5-8,11-12,14,19,28H,4,9-10,13,15-16,25H2,1-3H3/b12-11-,22-5+,23-21-,27-20-.
What are the key properties of 1-[(2E,4Z)-5-fluoro-7-methyl-3-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methylamino]octa-2,4,6-trien-4-yl]pyrrolidin-3-amine?
1-[(2E,4Z)-5-fluoro-7-methyl-3-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methylamino]octa-2,4,6-trien-4-yl]pyrrolidin-3-amine has a molecular weight of 397.54 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-5-fluoro-7-methyl-3-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methylamino]octa-2,4,6-trien-4-yl]pyrrolidin-3-amine is sourced from PubChem (CID 176561477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).