methyl N-[4-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-2-pyridinyl]carbamate

C26H24FN7O3 — CID 168929923

About methyl N-[4-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-2-pyridinyl]carbamate

methyl N-[4-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-2-pyridinyl]carbamate (PubChem CID 168929923) has the molecular formula C26H24FN7O3 and a molecular weight of 501.52 g/mol. Its IUPAC name is methyl N-[4-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-2-pyridinyl]carbamate
• PubChem CID: 168929923
• Molecular Formula: C26H24FN7O3
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.19
• IUPAC Name: methyl N-[4-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-2-pyridinyl]carbamate
• SMILES: COC(=O)Nc1cc(-c2cnnc(-c3cc(NC(=O)c4ccnc(C(C)(C)F)c4)cnc3C)c2)ccn1
• InChI: InChI=1S/C26H24FN7O3/c1-15-20(12-19(14-30-15)32-24(35)17-6-7-28-22(10-17)26(2,3)27)21-9-18(13-31-34-21)16-5-8-29-23(11-16)33-25(36)37-4/h5-14H,1-4H3,(H,32,35)(H,29,33,36)
• InChIKey: ZWQHQAGTCYTFHB-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 131.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-2-pyridinyl]carbamate?

The IUPAC name of methyl N-[4-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-2-pyridinyl]carbamate (CID 168929923) is methyl N-[4-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-2-pyridinyl]carbamate.

What is the SMILES notation for methyl N-[4-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-2-pyridinyl]carbamate?

The canonical SMILES for methyl N-[4-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-2-pyridinyl]carbamate is COC(=O)Nc1cc(-c2cnnc(-c3cc(NC(=O)c4ccnc(C(C)(C)F)c4)cnc3C)c2)ccn1.

What is the InChIKey of methyl N-[4-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-2-pyridinyl]carbamate?

The InChIKey is ZWQHQAGTCYTFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O3/c1-15-20(12-19(14-30-15)32-24(35)17-6-7-28-22(10-17)26(2,3)27)21-9-18(13-31-34-21)16-5-8-29-23(11-16)33-25(36)37-4/h5-14H,1-4H3,(H,32,35)(H,29,33,36).

What are the key properties of methyl N-[4-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-2-pyridinyl]carbamate?

methyl N-[4-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-2-pyridinyl]carbamate has a molecular weight of 501.52 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methyl-3-pyridinyl]pyridazin-4-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 168929923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).