1-[(5Z,7E)-5,8-diamino-8-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]-2-fluoroocta-5,7-dienyl]-N-methyltriazole-4-carboxamide

About 1-[(5Z,7E)-5,8-diamino-8-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]-2-fluoroocta-5,7-dienyl]-N-methyltriazole-4-carboxamide

1-[(5Z,7E)-5,8-diamino-8-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]-2-fluoroocta-5,7-dienyl]-N-methyltriazole-4-carboxamide (PubChem CID 144992833) has the molecular formula C23H31FN8O2 and a molecular weight of 470.55 g/mol. Its IUPAC name is 1-[(5Z,7E)-5,8-diamino-8-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]-2-fluoroocta-5,7-dienyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name	1-[(5Z,7E)-5,8-diamino-8-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]-2-fluoroocta-5,7-dienyl]-N-methyltriazole-4-carboxamide
PubChem CID	144992833
Molecular Formula	C23H31FN8O2
Molecular Weight	470.55 g/mol
Exact Mass	470.26
IUPAC Name	1-[(5Z,7E)-5,8-diamino-8-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]-2-fluoroocta-5,7-dienyl]-N-methyltriazole-4-carboxamide
SMILES	CNC(=O)c1cn(CC(F)CC/C(N)=C/C=C(\N)NC(=O)Cc2cc(C3CC3)cc(C)n2)nn1
InChI	InChI=1S/C23H31FN8O2/c1-14-9-16(15-3-4-15)10-19(28-14)11-22(33)29-21(26)8-7-18(25)6-5-17(24)12-32-13-20(30-31-32)23(34)27-2/h7-10,13,15,17H,3-6,11-12,25-26H2,1-2H3,(H,27,34)(H,29,33)/b18-7-,21-8+
InChIKey	AAWFGGWXZGZMNU-WDCHPNMQSA-N
XLogP	1.34
TPSA	153.84 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(5Z,7E)-5,8-diamino-8-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]-2-fluoroocta-5,7-dienyl]-N-methyltriazole-4-carboxamide?

The IUPAC name of 1-[(5Z,7E)-5,8-diamino-8-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]-2-fluoroocta-5,7-dienyl]-N-methyltriazole-4-carboxamide (CID 144992833) is 1-[(5Z,7E)-5,8-diamino-8-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]-2-fluoroocta-5,7-dienyl]-N-methyltriazole-4-carboxamide.

What is the SMILES notation for 1-[(5Z,7E)-5,8-diamino-8-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]-2-fluoroocta-5,7-dienyl]-N-methyltriazole-4-carboxamide?

The canonical SMILES for 1-[(5Z,7E)-5,8-diamino-8-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]-2-fluoroocta-5,7-dienyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CC(F)CC/C(N)=C/C=C(\N)NC(=O)Cc2cc(C3CC3)cc(C)n2)nn1.

What is the InChIKey of 1-[(5Z,7E)-5,8-diamino-8-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]-2-fluoroocta-5,7-dienyl]-N-methyltriazole-4-carboxamide?

The InChIKey is AAWFGGWXZGZMNU-WDCHPNMQSA-N. The full InChI is InChI=1S/C23H31FN8O2/c1-14-9-16(15-3-4-15)10-19(28-14)11-22(33)29-21(26)8-7-18(25)6-5-17(24)12-32-13-20(30-31-32)23(34)27-2/h7-10,13,15,17H,3-6,11-12,25-26H2,1-2H3,(H,27,34)(H,29,33)/b18-7-,21-8+.

What are the key properties of 1-[(5Z,7E)-5,8-diamino-8-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]-2-fluoroocta-5,7-dienyl]-N-methyltriazole-4-carboxamide?

1-[(5Z,7E)-5,8-diamino-8-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]-2-fluoroocta-5,7-dienyl]-N-methyltriazole-4-carboxamide has a molecular weight of 470.55 g/mol, XLogP of 1.34, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5Z,7E)-5,8-diamino-8-[[2-(4-cyclopropyl-6-methyl-2-pyridinyl)acetyl]amino]-2-fluoroocta-5,7-dienyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 144992833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).