(9S)-N-[3-[amino-[(Z)-2-amino-3-(6-aminohexanoylamino)prop-1-enyl]amino]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C32H38F3N9O2 — CID 144746674

About (9S)-N-[3-[amino-[(Z)-2-amino-3-(6-aminohexanoylamino)prop-1-enyl]amino]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-[3-[amino-[(Z)-2-amino-3-(6-aminohexanoylamino)prop-1-enyl]amino]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 144746674) has the molecular formula C32H38F3N9O2 and a molecular weight of 637.71 g/mol. Its IUPAC name is (9S)-N-[3-[amino-[(Z)-2-amino-3-(6-aminohexanoylamino)prop-1-enyl]amino]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-[3-[amino-[(Z)-2-amino-3-(6-aminohexanoylamino)prop-1-enyl]amino]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 144746674
• Molecular Formula: C32H38F3N9O2
• Molecular Weight: 637.71 g/mol
• Exact Mass: 637.31
• IUPAC Name: (9S)-N-[3-[amino-[(Z)-2-amino-3-(6-aminohexanoylamino)prop-1-enyl]amino]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: NCCCCCC(=O)NC/C(N)=C/N(N)c1cccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)c1
• InChI: InChI=1S/C32H38F3N9O2/c33-32(34,35)22-7-4-6-21(16-22)27-11-12-28-30(41-27)44(26-13-15-42(28)20-26)31(46)40-24-8-5-9-25(17-24)43(38)19-23(37)18-39-29(45)10-2-1-3-14-36/h4-9,11-12,16-17,19,26H,1-3,10,13-15,18,20,36-38H2,(H,39,45)(H,40,46)/b23-19-/t26-/m0/s1
• InChIKey: PNGOALQMUXIPNU-WHSZPFTHSA-N
• XLogP: 4.51
• TPSA: 158.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.71
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[3-[amino-[(Z)-2-amino-3-(6-aminohexanoylamino)prop-1-enyl]amino]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-N-[3-[amino-[(Z)-2-amino-3-(6-aminohexanoylamino)prop-1-enyl]amino]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 144746674) is (9S)-N-[3-[amino-[(Z)-2-amino-3-(6-aminohexanoylamino)prop-1-enyl]amino]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for (9S)-N-[3-[amino-[(Z)-2-amino-3-(6-aminohexanoylamino)prop-1-enyl]amino]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-N-[3-[amino-[(Z)-2-amino-3-(6-aminohexanoylamino)prop-1-enyl]amino]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is NCCCCCC(=O)NC/C(N)=C/N(N)c1cccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)ccc3N3CC[C@H]2C3)c1.

What is the InChIKey of (9S)-N-[3-[amino-[(Z)-2-amino-3-(6-aminohexanoylamino)prop-1-enyl]amino]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is PNGOALQMUXIPNU-WHSZPFTHSA-N. The full InChI is InChI=1S/C32H38F3N9O2/c33-32(34,35)22-7-4-6-21(16-22)27-11-12-28-30(41-27)44(26-13-15-42(28)20-26)31(46)40-24-8-5-9-25(17-24)43(38)19-23(37)18-39-29(45)10-2-1-3-14-36/h4-9,11-12,16-17,19,26H,1-3,10,13-15,18,20,36-38H2,(H,39,45)(H,40,46)/b23-19-/t26-/m0/s1.

What are the key properties of (9S)-N-[3-[amino-[(Z)-2-amino-3-(6-aminohexanoylamino)prop-1-enyl]amino]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-N-[3-[amino-[(Z)-2-amino-3-(6-aminohexanoylamino)prop-1-enyl]amino]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 637.71 g/mol, XLogP of 4.51, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[3-[amino-[(Z)-2-amino-3-(6-aminohexanoylamino)prop-1-enyl]amino]phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 144746674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).