4-[[2-amino-4-[(3R)-1-propanoylpiperidine-3-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C27H28F3N7O2 — CID 144870284

About 4-[[2-amino-4-[(3R)-1-propanoylpiperidine-3-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[[2-amino-4-[(3R)-1-propanoylpiperidine-3-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 144870284) has the molecular formula C27H28F3N7O2 and a molecular weight of 539.56 g/mol. Its IUPAC name is 4-[[2-amino-4-[(3R)-1-propanoylpiperidine-3-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[[2-amino-4-[(3R)-1-propanoylpiperidine-3-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 144870284
• Molecular Formula: C27H28F3N7O2
• Molecular Weight: 539.56 g/mol
• Exact Mass: 539.23
• IUPAC Name: 4-[[2-amino-4-[(3R)-1-propanoylpiperidine-3-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: [H]/N=C(/c1ccnc(N)c1Nc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1)[C@@H]1CCCN(C(=O)CC)C1
• InChI: InChI=1S/C27H28F3N7O2/c1-2-22(38)37-13-3-4-17(15-37)23(31)20-10-12-34-25(32)24(20)35-19-7-5-16(6-8-19)26(39)36-21-14-18(9-11-33-21)27(28,29)30/h5-12,14,17,31,35H,2-4,13,15H2,1H3,(H2,32,34)(H,33,36,39)/b31-23+/t17-/m1/s1
• InChIKey: YPQIIBAQCYAPOY-TWJNAWRHSA-N
• XLogP: 5.09
• TPSA: 137.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.56
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-4-[(3R)-1-propanoylpiperidine-3-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[[2-amino-4-[(3R)-1-propanoylpiperidine-3-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 144870284) is 4-[[2-amino-4-[(3R)-1-propanoylpiperidine-3-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[[2-amino-4-[(3R)-1-propanoylpiperidine-3-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[[2-amino-4-[(3R)-1-propanoylpiperidine-3-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is [H]/N=C(/c1ccnc(N)c1Nc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1)[C@@H]1CCCN(C(=O)CC)C1.

What is the InChIKey of 4-[[2-amino-4-[(3R)-1-propanoylpiperidine-3-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is YPQIIBAQCYAPOY-TWJNAWRHSA-N. The full InChI is InChI=1S/C27H28F3N7O2/c1-2-22(38)37-13-3-4-17(15-37)23(31)20-10-12-34-25(32)24(20)35-19-7-5-16(6-8-19)26(39)36-21-14-18(9-11-33-21)27(28,29)30/h5-12,14,17,31,35H,2-4,13,15H2,1H3,(H2,32,34)(H,33,36,39)/b31-23+/t17-/m1/s1.

What are the key properties of 4-[[2-amino-4-[(3R)-1-propanoylpiperidine-3-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[[2-amino-4-[(3R)-1-propanoylpiperidine-3-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 539.56 g/mol, XLogP of 5.09, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-amino-4-[(3R)-1-propanoylpiperidine-3-carboximidoyl]-3-pyridinyl]amino]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 144870284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).