N'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine

C25H38F2N4 — CID 163248320

IUPACN'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine
SMILESC/C=C(C)\C(=C/C)C1N=C(N)C=C(C2C=C(N(CC)CCN)C=C[C@@H]2C)C1C(C)(F)F
InChIInChI=1S/C25H38F2N4/c1-7-16(4)19(8-2)24-23(25(6,26)27)21(15-22(29)30-24)20-14-18(11-10-17(20)5)31(9-3)13-12-28/h7-8,10-11,14-15,17,20,23-24H,9,12-13,28H2,1-6H3,(H2,29,30)/b16-7-,19-8+/t17-,20?,23?,24?/m0/s1
InChIKeyGOCTYWRTXOKBHY-KVYJQUFQSA-N
MW432.60 g/mol
LogP4.82
Rot. Bonds8

About N'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine

N'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine (PubChem CID 163248320) has the molecular formula C25H38F2N4 and a molecular weight of 432.60 g/mol. Its IUPAC name is N'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine
PubChem CID163248320
Molecular FormulaC25H38F2N4
Molecular Weight432.60 g/mol
Exact Mass432.31
IUPAC NameN'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine
SMILESC/C=C(C)\C(=C/C)C1N=C(N)C=C(C2C=C(N(CC)CCN)C=C[C@@H]2C)C1C(C)(F)F
InChIInChI=1S/C25H38F2N4/c1-7-16(4)19(8-2)24-23(25(6,26)27)21(15-22(29)30-24)20-14-18(11-10-17(20)5)31(9-3)13-12-28/h7-8,10-11,14-15,17,20,23-24H,9,12-13,28H2,1-6H3,(H2,29,30)/b16-7-,19-8+/t17-,20?,23?,24?/m0/s1
InChIKeyGOCTYWRTXOKBHY-KVYJQUFQSA-N
XLogP4.82
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.60
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine with MolForge

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Related Compounds

4-(2-aminoethylimino)-N-[3-(1,1-difluoroethyl)-2-ethenylpenta-2,4-dienyl]-N,8-diethyl-6-methyl-8,8a-dihydro-3H-quinolin-2-amine
CID 123724180
N'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine;cyclohexa-1,5-diene-1-thiol;ethane
CID 163248319
3-(difluoromethyl)-2-[(1E,5E)-hepta-1,5-dienyl]-4-[[(4S)-4-[1-(methylamino)pentan-3-yl]cyclohexa-1,5-dien-1-yl]methyl]-2,3-dihydropyridin-6-amine
CID 163248382

Frequently Asked Questions

What is the IUPAC name of N'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine?
The IUPAC name of N'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine (CID 163248320) is N'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine.
What is the SMILES notation for N'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine?
The canonical SMILES for N'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine is C/C=C(C)\C(=C/C)C1N=C(N)C=C(C2C=C(N(CC)CCN)C=C[C@@H]2C)C1C(C)(F)F.
What is the InChIKey of N'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine?
The InChIKey is GOCTYWRTXOKBHY-KVYJQUFQSA-N. The full InChI is InChI=1S/C25H38F2N4/c1-7-16(4)19(8-2)24-23(25(6,26)27)21(15-22(29)30-24)20-14-18(11-10-17(20)5)31(9-3)13-12-28/h7-8,10-11,14-15,17,20,23-24H,9,12-13,28H2,1-6H3,(H2,29,30)/b16-7-,19-8+/t17-,20?,23?,24?/m0/s1.
What are the key properties of N'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine?
N'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine has a molecular weight of 432.60 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4S)-3-[6-amino-3-(1,1-difluoroethyl)-2-[(2E,4Z)-4-methylhexa-2,4-dien-3-yl]-2,3-dihydropyridin-4-yl]-4-methylcyclohexa-1,5-dien-1-yl]-N'-ethylethane-1,2-diamine is sourced from PubChem (CID 163248320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).