1-[(2R)-4-[6-[[2-[4-(cyclopropylmethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide

C23H27FN8O2 — CID 118653243

About 1-[(2R)-4-[6-[[2-[4-(cyclopropylmethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide

1-[(2R)-4-[6-[[2-[4-(cyclopropylmethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide (PubChem CID 118653243) has the molecular formula C23H27FN8O2 and a molecular weight of 466.52 g/mol. Its IUPAC name is 1-[(2R)-4-[6-[[2-[4-(cyclopropylmethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2R)-4-[6-[[2-[4-(cyclopropylmethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
• PubChem CID: 118653243
• Molecular Formula: C23H27FN8O2
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.22
• IUPAC Name: 1-[(2R)-4-[6-[[2-[4-(cyclopropylmethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
• SMILES: CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(CC4CC4)ccn3)nn2)nn1
• InChI: InChI=1S/C23H27FN8O2/c1-25-23(34)20-14-32(31-29-20)13-17(24)4-5-18-6-7-21(30-28-18)27-22(33)12-19-11-16(8-9-26-19)10-15-2-3-15/h6-9,11,14-15,17H,2-5,10,12-13H2,1H3,(H,25,34)(H,27,30,33)/t17-/m1/s1
• InChIKey: FQFZGNOKNWDGSY-QGZVFWFLSA-N
• XLogP: 1.93
• TPSA: 127.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[6-[[2-[4-(cyclopropylmethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide?

The IUPAC name of 1-[(2R)-4-[6-[[2-[4-(cyclopropylmethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide (CID 118653243) is 1-[(2R)-4-[6-[[2-[4-(cyclopropylmethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide.

What is the SMILES notation for 1-[(2R)-4-[6-[[2-[4-(cyclopropylmethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide?

The canonical SMILES for 1-[(2R)-4-[6-[[2-[4-(cyclopropylmethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(CC4CC4)ccn3)nn2)nn1.

What is the InChIKey of 1-[(2R)-4-[6-[[2-[4-(cyclopropylmethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide?

The InChIKey is FQFZGNOKNWDGSY-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27FN8O2/c1-25-23(34)20-14-32(31-29-20)13-17(24)4-5-18-6-7-21(30-28-18)27-22(33)12-19-11-16(8-9-26-19)10-15-2-3-15/h6-9,11,14-15,17H,2-5,10,12-13H2,1H3,(H,25,34)(H,27,30,33)/t17-/m1/s1.

What are the key properties of 1-[(2R)-4-[6-[[2-[4-(cyclopropylmethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide?

1-[(2R)-4-[6-[[2-[4-(cyclopropylmethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide has a molecular weight of 466.52 g/mol, XLogP of 1.93, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[6-[[2-[4-(cyclopropylmethyl)-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 118653243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).