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;ethane;3-iminoprop-1-ene-2-thiol;methanamine

C32H55F2N5S — CID 163248380

IUPAC3-(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;ethane;3-iminoprop-1-ene-2-thiol;methanamine
SMILESC/C=C/CC/C=C/C1N=C(N)C=C(CC2=CC[C@@H](C(CC)CCNC)C=C2)C1C(F)F.CC.CN.[H]/N=C/C(=C)S
InChIInChI=1S/C26H39F2N3.C3H5NS.C2H6.CH5N/c1-4-6-7-8-9-10-23-25(26(27)28)22(18-24(29)31-23)17-19-11-13-21(14-12-19)20(5-2)15-16-30-3;1-3(5)2-4;2*1-2/h4,6,9-13,18,20-21,23,25-26,30H,5,7-8,14-17H2,1-3H3,(H2,29,31);2,4-5H,1H2;1-2H3;2H2,1H3/b6-4+,10-9+;4-2+;;/t20?,21-,23?,25?;;;/m0.../s1
InChIKeyKUMFIZALBBDZKF-VHASZOLZSA-N
MW579.89 g/mol
LogP7.65
Rot. Bonds13

About 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;ethane;3-iminoprop-1-ene-2-thiol;methanamine

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;ethane;3-iminoprop-1-ene-2-thiol;methanamine (PubChem CID 163248380) has the molecular formula C32H55F2N5S and a molecular weight of 579.89 g/mol. Its IUPAC name is 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;ethane;3-iminoprop-1-ene-2-thiol;methanamine.

Molecular Properties

Compound Name3-(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;ethane;3-iminoprop-1-ene-2-thiol;methanamine
PubChem CID163248380
Molecular FormulaC32H55F2N5S
Molecular Weight579.89 g/mol
Exact Mass579.41
IUPAC Name3-(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;ethane;3-iminoprop-1-ene-2-thiol;methanamine
SMILESC/C=C/CC/C=C/C1N=C(N)C=C(CC2=CC[C@@H](C(CC)CCNC)C=C2)C1C(F)F.CC.CN.[H]/N=C/C(=C)S
InChIInChI=1S/C26H39F2N3.C3H5NS.C2H6.CH5N/c1-4-6-7-8-9-10-23-25(26(27)28)22(18-24(29)31-23)17-19-11-13-21(14-12-19)20(5-2)15-16-30-3;1-3(5)2-4;2*1-2/h4,6,9-13,18,20-21,23,25-26,30H,5,7-8,14-17H2,1-3H3,(H2,29,31);2,4-5H,1H2;1-2H3;2H2,1H3/b6-4+,10-9+;4-2+;;/t20?,21-,23?,25?;;;/m0.../s1
InChIKeyKUMFIZALBBDZKF-VHASZOLZSA-N
XLogP7.65
TPSA100.28 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.89
LogP ≤ 57.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 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;ethane;3-iminoprop-1-ene-2-thiol;methanamine with MolForge

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Related Compounds

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 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;ethane;3-iminoprop-1-ene-2-thiol;methanamine?
The IUPAC name of 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;ethane;3-iminoprop-1-ene-2-thiol;methanamine (CID 163248380) is 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;ethane;3-iminoprop-1-ene-2-thiol;methanamine.
What is the SMILES notation for 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;ethane;3-iminoprop-1-ene-2-thiol;methanamine?
The canonical SMILES for 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;ethane;3-iminoprop-1-ene-2-thiol;methanamine is C/C=C/CC/C=C/C1N=C(N)C=C(CC2=CC[C@@H](C(CC)CCNC)C=C2)C1C(F)F.CC.CN.[H]/N=C/C(=C)S.
What is the InChIKey of 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;ethane;3-iminoprop-1-ene-2-thiol;methanamine?
The InChIKey is KUMFIZALBBDZKF-VHASZOLZSA-N. The full InChI is InChI=1S/C26H39F2N3.C3H5NS.C2H6.CH5N/c1-4-6-7-8-9-10-23-25(26(27)28)22(18-24(29)31-23)17-19-11-13-21(14-12-19)20(5-2)15-16-30-3;1-3(5)2-4;2*1-2/h4,6,9-13,18,20-21,23,25-26,30H,5,7-8,14-17H2,1-3H3,(H2,29,31);2,4-5H,1H2;1-2H3;2H2,1H3/b6-4+,10-9+;4-2+;;/t20?,21-,23?,25?;;;/m0.../s1.
What are the key properties of 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;ethane;3-iminoprop-1-ene-2-thiol;methanamine?
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;ethane;3-iminoprop-1-ene-2-thiol;methanamine has a molecular weight of 579.89 g/mol, XLogP of 7.65, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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;ethane;3-iminoprop-1-ene-2-thiol;methanamine is sourced from PubChem (CID 163248380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).