1-[2-[4-[4-[(Z)-1-amino-2-(methylamino)ethenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[4-amino-3-[2-(trifluoromethyl)pyridine-4-carboximidoyl]phenyl]-N-ethylpyrrolidine-3-carboxamide

C36H41F3N8O2 — CID 146412233

IUPAC1-[2-[4-[4-[(Z)-1-amino-2-(methylamino)ethenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[4-amino-3-[2-(trifluoromethyl)pyridine-4-carboximidoyl]phenyl]-N-ethylpyrrolidine-3-carboxamide
SMILES[H]/N=C(\c1ccnc(C(F)(F)F)c1)c1cc(N(CC)C(=O)C2CCN(CC(=O)N3CC=C(c4ccc(/C(N)=C/NC)cc4)CC3)C2)ccc1N
InChIInChI=1S/C36H41F3N8O2/c1-3-47(28-8-9-30(40)29(19-28)34(42)26-10-14-44-32(18-26)36(37,38)39)35(49)27-11-15-45(21-27)22-33(48)46-16-12-24(13-17-46)23-4-6-25(7-5-23)31(41)20-43-2/h4-10,12,14,18-20,27,42-43H,3,11,13,15-17,21-22,40-41H2,1-2H3/b31-20-,42-34+
InChIKeyUHJQQHZUPNOONS-WCWJFGMVSA-N
MW674.77 g/mol
LogP4.57
Rot. Bonds10

About 1-[2-[4-[4-[(Z)-1-amino-2-(methylamino)ethenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[4-amino-3-[2-(trifluoromethyl)pyridine-4-carboximidoyl]phenyl]-N-ethylpyrrolidine-3-carboxamide

1-[2-[4-[4-[(Z)-1-amino-2-(methylamino)ethenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[4-amino-3-[2-(trifluoromethyl)pyridine-4-carboximidoyl]phenyl]-N-ethylpyrrolidine-3-carboxamide (PubChem CID 146412233) has the molecular formula C36H41F3N8O2 and a molecular weight of 674.77 g/mol. Its IUPAC name is 1-[2-[4-[4-[(Z)-1-amino-2-(methylamino)ethenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[4-amino-3-[2-(trifluoromethyl)pyridine-4-carboximidoyl]phenyl]-N-ethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[4-[4-[(Z)-1-amino-2-(methylamino)ethenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[4-amino-3-[2-(trifluoromethyl)pyridine-4-carboximidoyl]phenyl]-N-ethylpyrrolidine-3-carboxamide
PubChem CID146412233
Molecular FormulaC36H41F3N8O2
Molecular Weight674.77 g/mol
Exact Mass674.33
IUPAC Name1-[2-[4-[4-[(Z)-1-amino-2-(methylamino)ethenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[4-amino-3-[2-(trifluoromethyl)pyridine-4-carboximidoyl]phenyl]-N-ethylpyrrolidine-3-carboxamide
SMILES[H]/N=C(\c1ccnc(C(F)(F)F)c1)c1cc(N(CC)C(=O)C2CCN(CC(=O)N3CC=C(c4ccc(/C(N)=C/NC)cc4)CC3)C2)ccc1N
InChIInChI=1S/C36H41F3N8O2/c1-3-47(28-8-9-30(40)29(19-28)34(42)26-10-14-44-32(18-26)36(37,38)39)35(49)27-11-15-45(21-27)22-33(48)46-16-12-24(13-17-46)23-4-6-25(7-5-23)31(41)20-43-2/h4-10,12,14,18-20,27,42-43H,3,11,13,15-17,21-22,40-41H2,1-2H3/b31-20-,42-34+
InChIKeyUHJQQHZUPNOONS-WCWJFGMVSA-N
XLogP4.57
TPSA144.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.77
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-[(Z)-1-amino-2-(methylamino)ethenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[4-amino-3-[2-(trifluoromethyl)pyridine-4-carboximidoyl]phenyl]-N-ethylpyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-[4-[4-[(Z)-1-amino-2-(methylamino)ethenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[4-amino-3-[2-(trifluoromethyl)pyridine-4-carboximidoyl]phenyl]-N-ethylpyrrolidine-3-carboxamide (CID 146412233) is 1-[2-[4-[4-[(Z)-1-amino-2-(methylamino)ethenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[4-amino-3-[2-(trifluoromethyl)pyridine-4-carboximidoyl]phenyl]-N-ethylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-[4-[4-[(Z)-1-amino-2-(methylamino)ethenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[4-amino-3-[2-(trifluoromethyl)pyridine-4-carboximidoyl]phenyl]-N-ethylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-[4-[4-[(Z)-1-amino-2-(methylamino)ethenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[4-amino-3-[2-(trifluoromethyl)pyridine-4-carboximidoyl]phenyl]-N-ethylpyrrolidine-3-carboxamide is [H]/N=C(\c1ccnc(C(F)(F)F)c1)c1cc(N(CC)C(=O)C2CCN(CC(=O)N3CC=C(c4ccc(/C(N)=C/NC)cc4)CC3)C2)ccc1N.
What is the InChIKey of 1-[2-[4-[4-[(Z)-1-amino-2-(methylamino)ethenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[4-amino-3-[2-(trifluoromethyl)pyridine-4-carboximidoyl]phenyl]-N-ethylpyrrolidine-3-carboxamide?
The InChIKey is UHJQQHZUPNOONS-WCWJFGMVSA-N. The full InChI is InChI=1S/C36H41F3N8O2/c1-3-47(28-8-9-30(40)29(19-28)34(42)26-10-14-44-32(18-26)36(37,38)39)35(49)27-11-15-45(21-27)22-33(48)46-16-12-24(13-17-46)23-4-6-25(7-5-23)31(41)20-43-2/h4-10,12,14,18-20,27,42-43H,3,11,13,15-17,21-22,40-41H2,1-2H3/b31-20-,42-34+.
What are the key properties of 1-[2-[4-[4-[(Z)-1-amino-2-(methylamino)ethenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[4-amino-3-[2-(trifluoromethyl)pyridine-4-carboximidoyl]phenyl]-N-ethylpyrrolidine-3-carboxamide?
1-[2-[4-[4-[(Z)-1-amino-2-(methylamino)ethenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[4-amino-3-[2-(trifluoromethyl)pyridine-4-carboximidoyl]phenyl]-N-ethylpyrrolidine-3-carboxamide has a molecular weight of 674.77 g/mol, XLogP of 4.57, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-[(Z)-1-amino-2-(methylamino)ethenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[4-amino-3-[2-(trifluoromethyl)pyridine-4-carboximidoyl]phenyl]-N-ethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 146412233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).