1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(2-methoxypropan-2-yl)quinolin-3-yl]urea

C21H19ClFN7O2 — CID 142425529

About 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(2-methoxypropan-2-yl)quinolin-3-yl]urea

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(2-methoxypropan-2-yl)quinolin-3-yl]urea (PubChem CID 142425529) has the molecular formula C21H19ClFN7O2 and a molecular weight of 455.88 g/mol. Its IUPAC name is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(2-methoxypropan-2-yl)quinolin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(2-methoxypropan-2-yl)quinolin-3-yl]urea
• PubChem CID: 142425529
• Molecular Formula: C21H19ClFN7O2
• Molecular Weight: 455.88 g/mol
• Exact Mass: 455.13
• IUPAC Name: 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(2-methoxypropan-2-yl)quinolin-3-yl]urea
• SMILES: COC(C)(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccc(F)cc12
• InChI: InChI=1S/C21H19ClFN7O2/c1-21(2,32-3)18-14-8-12(23)4-5-16(14)24-11-17(18)29-20(31)28-13-9-15(22)19(25-10-13)30-26-6-7-27-30/h4-11H,1-3H3,(H2,28,29,31)
• InChIKey: NQVBBLHAWXZJRX-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 106.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.88
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(2-methoxypropan-2-yl)quinolin-3-yl]urea?

The IUPAC name of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(2-methoxypropan-2-yl)quinolin-3-yl]urea (CID 142425529) is 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(2-methoxypropan-2-yl)quinolin-3-yl]urea.

What is the SMILES notation for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(2-methoxypropan-2-yl)quinolin-3-yl]urea?

The canonical SMILES for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(2-methoxypropan-2-yl)quinolin-3-yl]urea is COC(C)(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccc(F)cc12.

What is the InChIKey of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(2-methoxypropan-2-yl)quinolin-3-yl]urea?

The InChIKey is NQVBBLHAWXZJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN7O2/c1-21(2,32-3)18-14-8-12(23)4-5-16(14)24-11-17(18)29-20(31)28-13-9-15(22)19(25-10-13)30-26-6-7-27-30/h4-11H,1-3H3,(H2,28,29,31).

What are the key properties of 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(2-methoxypropan-2-yl)quinolin-3-yl]urea?

1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(2-methoxypropan-2-yl)quinolin-3-yl]urea has a molecular weight of 455.88 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[6-fluoro-4-(2-methoxypropan-2-yl)quinolin-3-yl]urea is sourced from PubChem (CID 142425529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).