(3R)-N-[4-amino-3-[3-cyano-4-(trifluoromethyl)benzenecarboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

About (3R)-N-[4-amino-3-[3-cyano-4-(trifluoromethyl)benzenecarboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

(3R)-N-[4-amino-3-[3-cyano-4-(trifluoromethyl)benzenecarboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (PubChem CID 142319874) has the molecular formula C38H40F3N9O2 and a molecular weight of 711.79 g/mol. Its IUPAC name is (3R)-N-[4-amino-3-[3-cyano-4-(trifluoromethyl)benzenecarboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name	(3R)-N-[4-amino-3-[3-cyano-4-(trifluoromethyl)benzenecarboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
PubChem CID	142319874
Molecular Formula	C38H40F3N9O2
Molecular Weight	711.79 g/mol
Exact Mass	711.33
IUPAC Name	(3R)-N-[4-amino-3-[3-cyano-4-(trifluoromethyl)benzenecarboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
SMILES	[H]/N=C(\c1ccc(C(F)(F)F)c(C#N)c1)c1cc(N(CC)C(=O)[C@@H]2CCN(CC(=O)N3CC=C(c4ccc(/C(N)=N/C=N/C)cc4)CC3)C2)ccc1N
InChI	InChI=1S/C38H40F3N9O2/c1-3-50(30-9-11-33(43)31(19-30)35(44)27-8-10-32(38(39,40)41)29(18-27)20-42)37(52)28-12-15-48(21-28)22-34(51)49-16-13-25(14-17-49)24-4-6-26(7-5-24)36(45)47-23-46-2/h4-11,13,18-19,23,28,44H,3,12,14-17,21-22,43H2,1-2H3,(H2,45,46,47)/b44-35+/t28-/m1/s1
InChIKey	PUJFYXQHRRITMF-FSFITNSMSA-N
XLogP	4.93
TPSA	168.26 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.79
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-amino-3-[3-cyano-4-(trifluoromethyl)benzenecarboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-N-[4-amino-3-[3-cyano-4-(trifluoromethyl)benzenecarboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide (CID 142319874) is (3R)-N-[4-amino-3-[3-cyano-4-(trifluoromethyl)benzenecarboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[4-amino-3-[3-cyano-4-(trifluoromethyl)benzenecarboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-N-[4-amino-3-[3-cyano-4-(trifluoromethyl)benzenecarboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is [H]/N=C(\c1ccc(C(F)(F)F)c(C#N)c1)c1cc(N(CC)C(=O)[C@@H]2CCN(CC(=O)N3CC=C(c4ccc(/C(N)=N/C=N/C)cc4)CC3)C2)ccc1N.

What is the InChIKey of (3R)-N-[4-amino-3-[3-cyano-4-(trifluoromethyl)benzenecarboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

The InChIKey is PUJFYXQHRRITMF-FSFITNSMSA-N. The full InChI is InChI=1S/C38H40F3N9O2/c1-3-50(30-9-11-33(43)31(19-30)35(44)27-8-10-32(38(39,40)41)29(18-27)20-42)37(52)28-12-15-48(21-28)22-34(51)49-16-13-25(14-17-49)24-4-6-26(7-5-24)36(45)47-23-46-2/h4-11,13,18-19,23,28,44H,3,12,14-17,21-22,43H2,1-2H3,(H2,45,46,47)/b44-35+/t28-/m1/s1.

What are the key properties of (3R)-N-[4-amino-3-[3-cyano-4-(trifluoromethyl)benzenecarboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide?

(3R)-N-[4-amino-3-[3-cyano-4-(trifluoromethyl)benzenecarboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide has a molecular weight of 711.79 g/mol, XLogP of 4.93, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[4-amino-3-[3-cyano-4-(trifluoromethyl)benzenecarboximidoyl]phenyl]-N-ethyl-1-[2-[4-[4-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 142319874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).