(2E,4Z)-N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-[(2-fluorophenyl)methyl]hepta-2,4,6-trien-3-amine;ethane;methane

C38H46F3N3 — CID 142333745

IUPAC(2E,4Z)-N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-[(2-fluorophenyl)methyl]hepta-2,4,6-trien-3-amine;ethane;methane
SMILESC.C=C(/C=C\C(=C/C)NC(=C)C(=C)c1cc(-c2cncc(CN3CCC(F)(F)C3)c2)ccc1C)Cc1ccccc1F.CC
InChIInChI=1S/C35H36F3N3.C2H6.CH4/c1-6-32(14-11-24(2)17-30-9-7-8-10-34(30)36)40-27(5)26(4)33-19-29(13-12-25(33)3)31-18-28(20-39-21-31)22-41-16-15-35(37,38)23-41;1-2;/h6-14,18-21,40H,2,4-5,15-17,22-23H2,1,3H3;1-2H3;1H4/b14-11-,32-6+;;
InChIKeyMRFOCVJQXQJOQI-WEMYFMLMSA-N
MW601.80 g/mol
LogP10.07
Rot. Bonds11

About (2E,4Z)-N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-[(2-fluorophenyl)methyl]hepta-2,4,6-trien-3-amine;ethane;methane

(2E,4Z)-N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-[(2-fluorophenyl)methyl]hepta-2,4,6-trien-3-amine;ethane;methane (PubChem CID 142333745) has the molecular formula C38H46F3N3 and a molecular weight of 601.80 g/mol. Its IUPAC name is (2E,4Z)-N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-[(2-fluorophenyl)methyl]hepta-2,4,6-trien-3-amine;ethane;methane.

Molecular Properties

Compound Name(2E,4Z)-N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-[(2-fluorophenyl)methyl]hepta-2,4,6-trien-3-amine;ethane;methane
PubChem CID142333745
Molecular FormulaC38H46F3N3
Molecular Weight601.80 g/mol
Exact Mass601.36
IUPAC Name(2E,4Z)-N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-[(2-fluorophenyl)methyl]hepta-2,4,6-trien-3-amine;ethane;methane
SMILESC.C=C(/C=C\C(=C/C)NC(=C)C(=C)c1cc(-c2cncc(CN3CCC(F)(F)C3)c2)ccc1C)Cc1ccccc1F.CC
InChIInChI=1S/C35H36F3N3.C2H6.CH4/c1-6-32(14-11-24(2)17-30-9-7-8-10-34(30)36)40-27(5)26(4)33-19-29(13-12-25(33)3)31-18-28(20-39-21-31)22-41-16-15-35(37,38)23-41;1-2;/h6-14,18-21,40H,2,4-5,15-17,22-23H2,1,3H3;1-2H3;1H4/b14-11-,32-6+;;
InChIKeyMRFOCVJQXQJOQI-WEMYFMLMSA-N
XLogP10.07
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.80
LogP ≤ 510.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E,4Z)-N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-[(2-fluorophenyl)methyl]hepta-2,4,6-trien-3-amine;ethane;methane with MolForge

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Related Compounds

(3Z,5E)-2-methylidene-5-N-[3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-1-N,1-N-dipropylhepta-3,5-diene-1,5-diamine
CID 142333894
(2E,4Z)-N-[3-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-methylhepta-2,4,6-trien-3-amine
CID 142333913
N-[3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-5-[(dimethylamino)methyl]pyridin-3-amine;methane
CID 142333826
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[(2E,4Z)-6-(2-fluorophenyl)-7-methylnona-2,4,6-trien-3-yl]-1H-indazole-3-carboxamide
CID 144555188
N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-[dimethylidene(propan-2-yl)-λ6-sulfanyl]pyridin-3-amine
CID 142333500
N-(1-cyclopropylethenyl)-5-[4-methyl-3-[3-[[(2E,4Z)-6-methylidene-7-pyrrolidin-1-ylocta-2,4,7-trien-3-yl]amino]buta-1,3-dien-2-yl]phenyl]pyridin-3-amine
CID 142333224
2-(azetidin-1-ylmethyl)-N-[1-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]ethenyl]pyridin-4-amine;ethane
CID 144929396
6-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-phenyl-1,2-dihydroquinoline-4-carboxamide
CID 142333897
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[2-(4-phenylphenyl)ethynyl]-2H-indazole
CID 175335131
6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-methyl-N-(6-phenyl-3-pyridinyl)-1,2-dihydroquinoline-4-carboxamide
CID 142333845
N-[3-[(1Z)-1-[5-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 137087209
2-[2-amino-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]phenyl]-2-imino-N-pyrazin-2-ylacetamide
CID 123235386

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-[(2-fluorophenyl)methyl]hepta-2,4,6-trien-3-amine;ethane;methane?
The IUPAC name of (2E,4Z)-N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-[(2-fluorophenyl)methyl]hepta-2,4,6-trien-3-amine;ethane;methane (CID 142333745) is (2E,4Z)-N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-[(2-fluorophenyl)methyl]hepta-2,4,6-trien-3-amine;ethane;methane.
What is the SMILES notation for (2E,4Z)-N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-[(2-fluorophenyl)methyl]hepta-2,4,6-trien-3-amine;ethane;methane?
The canonical SMILES for (2E,4Z)-N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-[(2-fluorophenyl)methyl]hepta-2,4,6-trien-3-amine;ethane;methane is C.C=C(/C=C\C(=C/C)NC(=C)C(=C)c1cc(-c2cncc(CN3CCC(F)(F)C3)c2)ccc1C)Cc1ccccc1F.CC.
What is the InChIKey of (2E,4Z)-N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-[(2-fluorophenyl)methyl]hepta-2,4,6-trien-3-amine;ethane;methane?
The InChIKey is MRFOCVJQXQJOQI-WEMYFMLMSA-N. The full InChI is InChI=1S/C35H36F3N3.C2H6.CH4/c1-6-32(14-11-24(2)17-30-9-7-8-10-34(30)36)40-27(5)26(4)33-19-29(13-12-25(33)3)31-18-28(20-39-21-31)22-41-16-15-35(37,38)23-41;1-2;/h6-14,18-21,40H,2,4-5,15-17,22-23H2,1,3H3;1-2H3;1H4/b14-11-,32-6+;;.
What are the key properties of (2E,4Z)-N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-[(2-fluorophenyl)methyl]hepta-2,4,6-trien-3-amine;ethane;methane?
(2E,4Z)-N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-[(2-fluorophenyl)methyl]hepta-2,4,6-trien-3-amine;ethane;methane has a molecular weight of 601.80 g/mol, XLogP of 10.07, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-N-[3-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-6-[(2-fluorophenyl)methyl]hepta-2,4,6-trien-3-amine;ethane;methane is sourced from PubChem (CID 142333745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).