N-[[(4E)-4-butylidene-6-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine

C25H34F3N5 — CID 168937230

IUPACN-[[(4E)-4-butylidene-6-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine
SMILESC/C=C\N=C1/C=C(CNC2=CNCC(C(F)F)=C2N2CCNC(C)C2)C(F)=C/C1=C\CCC
InChIInChI=1S/C25H34F3N5/c1-4-6-7-18-11-21(26)19(12-22(18)31-8-5-2)13-32-23-15-29-14-20(25(27)28)24(23)33-10-9-30-17(3)16-33/h5,7-8,11-12,15,17,25,29-30,32H,4,6,9-10,13-14,16H2,1-3H3/b8-5-,18-7+,31-22+
InChIKeyPABXZEAGJLFBOQ-XENXCZQQSA-N
MW461.58 g/mol
LogP4.33
Rot. Bonds8

About N-[[(4E)-4-butylidene-6-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine

N-[[(4E)-4-butylidene-6-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine (PubChem CID 168937230) has the molecular formula C25H34F3N5 and a molecular weight of 461.58 g/mol. Its IUPAC name is N-[[(4E)-4-butylidene-6-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine.

Molecular Properties

Compound NameN-[[(4E)-4-butylidene-6-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine
PubChem CID168937230
Molecular FormulaC25H34F3N5
Molecular Weight461.58 g/mol
Exact Mass461.28
IUPAC NameN-[[(4E)-4-butylidene-6-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine
SMILESC/C=C\N=C1/C=C(CNC2=CNCC(C(F)F)=C2N2CCNC(C)C2)C(F)=C/C1=C\CCC
InChIInChI=1S/C25H34F3N5/c1-4-6-7-18-11-21(26)19(12-22(18)31-8-5-2)13-32-23-15-29-14-20(25(27)28)24(23)33-10-9-30-17(3)16-33/h5,7-8,11-12,15,17,25,29-30,32H,4,6,9-10,13-14,16H2,1-3H3/b8-5-,18-7+,31-22+
InChIKeyPABXZEAGJLFBOQ-XENXCZQQSA-N
XLogP4.33
TPSA51.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(4E)-4-butylidene-6-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine?
The IUPAC name of N-[[(4E)-4-butylidene-6-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine (CID 168937230) is N-[[(4E)-4-butylidene-6-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine.
What is the SMILES notation for N-[[(4E)-4-butylidene-6-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine?
The canonical SMILES for N-[[(4E)-4-butylidene-6-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine is C/C=C\N=C1/C=C(CNC2=CNCC(C(F)F)=C2N2CCNC(C)C2)C(F)=C/C1=C\CCC.
What is the InChIKey of N-[[(4E)-4-butylidene-6-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine?
The InChIKey is PABXZEAGJLFBOQ-XENXCZQQSA-N. The full InChI is InChI=1S/C25H34F3N5/c1-4-6-7-18-11-21(26)19(12-22(18)31-8-5-2)13-32-23-15-29-14-20(25(27)28)24(23)33-10-9-30-17(3)16-33/h5,7-8,11-12,15,17,25,29-30,32H,4,6,9-10,13-14,16H2,1-3H3/b8-5-,18-7+,31-22+.
What are the key properties of N-[[(4E)-4-butylidene-6-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine?
N-[[(4E)-4-butylidene-6-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine has a molecular weight of 461.58 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4E)-4-butylidene-6-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-3-(difluoromethyl)-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine is sourced from PubChem (CID 168937230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).