5-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-4-(ethylideneamino)-3-[C-[2-fluoro-4-[(6-fluoro-2,3-dimethylphenyl)methyl]phenyl]-N-methylcarbonimidoyl]pent-1-en-2-amine

C32H40F2N4 — CID 134189101

IUPAC5-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-4-(ethylideneamino)-3-[C-[2-fluoro-4-[(6-fluoro-2,3-dimethylphenyl)methyl]phenyl]-N-methylcarbonimidoyl]pent-1-en-2-amine
SMILESC=CC(=C)N1CCC(CC(/N=C/C)C(C(=C)N)/C(=N\C)c2ccc(Cc3c(F)ccc(C)c3C)cc2F)C1
InChIInChI=1S/C32H40F2N4/c1-8-21(4)38-15-14-25(19-38)18-30(37-9-2)31(23(6)35)32(36-7)26-12-11-24(17-29(26)34)16-27-22(5)20(3)10-13-28(27)33/h8-13,17,25,30-31H,1,4,6,14-16,18-19,35H2,2-3,5,7H3/b36-32-,37-9+
InChIKeyLQLCWPNDTORTKS-NUPVLXKMSA-N
MW518.70 g/mol
LogP6.55
Rot. Bonds11

About 5-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-4-(ethylideneamino)-3-[C-[2-fluoro-4-[(6-fluoro-2,3-dimethylphenyl)methyl]phenyl]-N-methylcarbonimidoyl]pent-1-en-2-amine

5-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-4-(ethylideneamino)-3-[C-[2-fluoro-4-[(6-fluoro-2,3-dimethylphenyl)methyl]phenyl]-N-methylcarbonimidoyl]pent-1-en-2-amine (PubChem CID 134189101) has the molecular formula C32H40F2N4 and a molecular weight of 518.70 g/mol. Its IUPAC name is 5-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-4-(ethylideneamino)-3-[C-[2-fluoro-4-[(6-fluoro-2,3-dimethylphenyl)methyl]phenyl]-N-methylcarbonimidoyl]pent-1-en-2-amine.

Molecular Properties

Compound Name5-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-4-(ethylideneamino)-3-[C-[2-fluoro-4-[(6-fluoro-2,3-dimethylphenyl)methyl]phenyl]-N-methylcarbonimidoyl]pent-1-en-2-amine
PubChem CID134189101
Molecular FormulaC32H40F2N4
Molecular Weight518.70 g/mol
Exact Mass518.32
IUPAC Name5-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-4-(ethylideneamino)-3-[C-[2-fluoro-4-[(6-fluoro-2,3-dimethylphenyl)methyl]phenyl]-N-methylcarbonimidoyl]pent-1-en-2-amine
SMILESC=CC(=C)N1CCC(CC(/N=C/C)C(C(=C)N)/C(=N\C)c2ccc(Cc3c(F)ccc(C)c3C)cc2F)C1
InChIInChI=1S/C32H40F2N4/c1-8-21(4)38-15-14-25(19-38)18-30(37-9-2)31(23(6)35)32(36-7)26-12-11-24(17-29(26)34)16-27-22(5)20(3)10-13-28(27)33/h8-13,17,25,30-31H,1,4,6,14-16,18-19,35H2,2-3,5,7H3/b36-32-,37-9+
InChIKeyLQLCWPNDTORTKS-NUPVLXKMSA-N
XLogP6.55
TPSA53.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-4-(ethylideneamino)-3-[C-[2-fluoro-4-[(6-fluoro-2,3-dimethylphenyl)methyl]phenyl]-N-methylcarbonimidoyl]pent-1-en-2-amine?
The IUPAC name of 5-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-4-(ethylideneamino)-3-[C-[2-fluoro-4-[(6-fluoro-2,3-dimethylphenyl)methyl]phenyl]-N-methylcarbonimidoyl]pent-1-en-2-amine (CID 134189101) is 5-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-4-(ethylideneamino)-3-[C-[2-fluoro-4-[(6-fluoro-2,3-dimethylphenyl)methyl]phenyl]-N-methylcarbonimidoyl]pent-1-en-2-amine.
What is the SMILES notation for 5-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-4-(ethylideneamino)-3-[C-[2-fluoro-4-[(6-fluoro-2,3-dimethylphenyl)methyl]phenyl]-N-methylcarbonimidoyl]pent-1-en-2-amine?
The canonical SMILES for 5-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-4-(ethylideneamino)-3-[C-[2-fluoro-4-[(6-fluoro-2,3-dimethylphenyl)methyl]phenyl]-N-methylcarbonimidoyl]pent-1-en-2-amine is C=CC(=C)N1CCC(CC(/N=C/C)C(C(=C)N)/C(=N\C)c2ccc(Cc3c(F)ccc(C)c3C)cc2F)C1.
What is the InChIKey of 5-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-4-(ethylideneamino)-3-[C-[2-fluoro-4-[(6-fluoro-2,3-dimethylphenyl)methyl]phenyl]-N-methylcarbonimidoyl]pent-1-en-2-amine?
The InChIKey is LQLCWPNDTORTKS-NUPVLXKMSA-N. The full InChI is InChI=1S/C32H40F2N4/c1-8-21(4)38-15-14-25(19-38)18-30(37-9-2)31(23(6)35)32(36-7)26-12-11-24(17-29(26)34)16-27-22(5)20(3)10-13-28(27)33/h8-13,17,25,30-31H,1,4,6,14-16,18-19,35H2,2-3,5,7H3/b36-32-,37-9+.
What are the key properties of 5-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-4-(ethylideneamino)-3-[C-[2-fluoro-4-[(6-fluoro-2,3-dimethylphenyl)methyl]phenyl]-N-methylcarbonimidoyl]pent-1-en-2-amine?
5-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-4-(ethylideneamino)-3-[C-[2-fluoro-4-[(6-fluoro-2,3-dimethylphenyl)methyl]phenyl]-N-methylcarbonimidoyl]pent-1-en-2-amine has a molecular weight of 518.70 g/mol, XLogP of 6.55, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-4-(ethylideneamino)-3-[C-[2-fluoro-4-[(6-fluoro-2,3-dimethylphenyl)methyl]phenyl]-N-methylcarbonimidoyl]pent-1-en-2-amine is sourced from PubChem (CID 134189101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).