3-amino-4-[1-[(E)-4-[4-[[(E)-3-aminobut-2-enoyl]-fluoroamino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,5-trimethylbenzamide

C30H39FN6O2 — CID 177353406

About 3-amino-4-[1-[(E)-4-[4-[[(E)-3-aminobut-2-enoyl]-fluoroamino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,5-trimethylbenzamide

3-amino-4-[1-[(E)-4-[4-[[(E)-3-aminobut-2-enoyl]-fluoroamino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,5-trimethylbenzamide (PubChem CID 177353406) has the molecular formula C30H39FN6O2 and a molecular weight of 534.68 g/mol. Its IUPAC name is 3-amino-4-[1-[(E)-4-[4-[[(E)-3-aminobut-2-enoyl]-fluoroamino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,5-trimethylbenzamide.

Molecular Properties

• Compound Name: 3-amino-4-[1-[(E)-4-[4-[[(E)-3-aminobut-2-enoyl]-fluoroamino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,5-trimethylbenzamide
• PubChem CID: 177353406
• Molecular Formula: C30H39FN6O2
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.31
• IUPAC Name: 3-amino-4-[1-[(E)-4-[4-[[(E)-3-aminobut-2-enoyl]-fluoroamino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,5-trimethylbenzamide
• SMILES: C/C(N)=C\C(=O)N(F)c1ccnc(C)c1/C=C(\C)C(C)N1CC=C(c2c(C)cc(C(=O)N(C)C)cc2N)CC1
• InChI: InChI=1S/C30H39FN6O2/c1-18(15-25-21(4)34-11-8-27(25)37(31)28(38)16-20(3)32)22(5)36-12-9-23(10-13-36)29-19(2)14-24(17-26(29)33)30(39)35(6)7/h8-9,11,14-17,22H,10,12-13,32-33H2,1-7H3/b18-15+,20-16+
• InChIKey: WHRZNYFPPNOLLV-GRKJIKSTSA-N
• XLogP: 4.64
• TPSA: 108.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1-[(E)-4-[4-[[(E)-3-aminobut-2-enoyl]-fluoroamino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,5-trimethylbenzamide?

The IUPAC name of 3-amino-4-[1-[(E)-4-[4-[[(E)-3-aminobut-2-enoyl]-fluoroamino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,5-trimethylbenzamide (CID 177353406) is 3-amino-4-[1-[(E)-4-[4-[[(E)-3-aminobut-2-enoyl]-fluoroamino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,5-trimethylbenzamide.

What is the SMILES notation for 3-amino-4-[1-[(E)-4-[4-[[(E)-3-aminobut-2-enoyl]-fluoroamino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,5-trimethylbenzamide?

The canonical SMILES for 3-amino-4-[1-[(E)-4-[4-[[(E)-3-aminobut-2-enoyl]-fluoroamino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,5-trimethylbenzamide is C/C(N)=C\C(=O)N(F)c1ccnc(C)c1/C=C(\C)C(C)N1CC=C(c2c(C)cc(C(=O)N(C)C)cc2N)CC1.

What is the InChIKey of 3-amino-4-[1-[(E)-4-[4-[[(E)-3-aminobut-2-enoyl]-fluoroamino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,5-trimethylbenzamide?

The InChIKey is WHRZNYFPPNOLLV-GRKJIKSTSA-N. The full InChI is InChI=1S/C30H39FN6O2/c1-18(15-25-21(4)34-11-8-27(25)37(31)28(38)16-20(3)32)22(5)36-12-9-23(10-13-36)29-19(2)14-24(17-26(29)33)30(39)35(6)7/h8-9,11,14-17,22H,10,12-13,32-33H2,1-7H3/b18-15+,20-16+.

What are the key properties of 3-amino-4-[1-[(E)-4-[4-[[(E)-3-aminobut-2-enoyl]-fluoroamino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,5-trimethylbenzamide?

3-amino-4-[1-[(E)-4-[4-[[(E)-3-aminobut-2-enoyl]-fluoroamino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,5-trimethylbenzamide has a molecular weight of 534.68 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[1-[(E)-4-[4-[[(E)-3-aminobut-2-enoyl]-fluoroamino]-2-methyl-3-pyridinyl]-3-methylbut-3-en-2-yl]-3,6-dihydro-2H-pyridin-4-yl]-N,N,5-trimethylbenzamide is sourced from PubChem (CID 177353406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).