1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[5-methyl-6-(1-methylpyrazol-3-yl)-2-phenyl-3-pyridinyl]urea

C29H29F2N5O2 — CID 156596223

About 1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[5-methyl-6-(1-methylpyrazol-3-yl)-2-phenyl-3-pyridinyl]urea

1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[5-methyl-6-(1-methylpyrazol-3-yl)-2-phenyl-3-pyridinyl]urea (PubChem CID 156596223) has the molecular formula C29H29F2N5O2 and a molecular weight of 517.58 g/mol. Its IUPAC name is 1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[5-methyl-6-(1-methylpyrazol-3-yl)-2-phenyl-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[5-methyl-6-(1-methylpyrazol-3-yl)-2-phenyl-3-pyridinyl]urea
• PubChem CID: 156596223
• Molecular Formula: C29H29F2N5O2
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.23
• IUPAC Name: 1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[5-methyl-6-(1-methylpyrazol-3-yl)-2-phenyl-3-pyridinyl]urea
• SMILES: Cc1cc(NC(=O)NC2c3cc(F)c(F)cc3C(C)(C)CC2O)c(-c2ccccc2)nc1-c1ccn(C)n1
• InChI: InChI=1S/C29H29F2N5O2/c1-16-12-23(26(17-8-6-5-7-9-17)33-25(16)22-10-11-36(4)35-22)32-28(38)34-27-18-13-20(30)21(31)14-19(18)29(2,3)15-24(27)37/h5-14,24,27,37H,15H2,1-4H3,(H2,32,34,38)
• InChIKey: HKEPTDDWODHGSU-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 92.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[5-methyl-6-(1-methylpyrazol-3-yl)-2-phenyl-3-pyridinyl]urea?

The IUPAC name of 1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[5-methyl-6-(1-methylpyrazol-3-yl)-2-phenyl-3-pyridinyl]urea (CID 156596223) is 1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[5-methyl-6-(1-methylpyrazol-3-yl)-2-phenyl-3-pyridinyl]urea.

What is the SMILES notation for 1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[5-methyl-6-(1-methylpyrazol-3-yl)-2-phenyl-3-pyridinyl]urea?

The canonical SMILES for 1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[5-methyl-6-(1-methylpyrazol-3-yl)-2-phenyl-3-pyridinyl]urea is Cc1cc(NC(=O)NC2c3cc(F)c(F)cc3C(C)(C)CC2O)c(-c2ccccc2)nc1-c1ccn(C)n1.

What is the InChIKey of 1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[5-methyl-6-(1-methylpyrazol-3-yl)-2-phenyl-3-pyridinyl]urea?

The InChIKey is HKEPTDDWODHGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O2/c1-16-12-23(26(17-8-6-5-7-9-17)33-25(16)22-10-11-36(4)35-22)32-28(38)34-27-18-13-20(30)21(31)14-19(18)29(2,3)15-24(27)37/h5-14,24,27,37H,15H2,1-4H3,(H2,32,34,38).

What are the key properties of 1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[5-methyl-6-(1-methylpyrazol-3-yl)-2-phenyl-3-pyridinyl]urea?

1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[5-methyl-6-(1-methylpyrazol-3-yl)-2-phenyl-3-pyridinyl]urea has a molecular weight of 517.58 g/mol, XLogP of 5.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6,7-difluoro-2-hydroxy-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[5-methyl-6-(1-methylpyrazol-3-yl)-2-phenyl-3-pyridinyl]urea is sourced from PubChem (CID 156596223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).