[4-[5-(cyclohexylmethyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea

C31H40FN5O2 — CID 139296315

About [4-[5-(cyclohexylmethyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea

[4-[5-(cyclohexylmethyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea (PubChem CID 139296315) has the molecular formula C31H40FN5O2 and a molecular weight of 533.69 g/mol. Its IUPAC name is [4-[5-(cyclohexylmethyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea.

Molecular Properties

• Compound Name: [4-[5-(cyclohexylmethyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea
• PubChem CID: 139296315
• Molecular Formula: C31H40FN5O2
• Molecular Weight: 533.69 g/mol
• Exact Mass: 533.32
• IUPAC Name: [4-[5-(cyclohexylmethyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea
• SMILES: Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)c(F)c1)CN(CC1CCCCC1)CC2
• InChI: InChI=1S/C31H40FN5O2/c1-20(2)19-39-28-11-7-8-21(3)29(28)37-30(23-12-13-27(25(32)16-23)34-31(33)38)24-18-36(15-14-26(24)35-37)17-22-9-5-4-6-10-22/h7-8,11-13,16,20,22H,4-6,9-10,14-15,17-19H2,1-3H3,(H3,33,34,38)
• InChIKey: GDERGKCRAYOIBM-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 85.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.69
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[5-(cyclohexylmethyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea?

The IUPAC name of [4-[5-(cyclohexylmethyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea (CID 139296315) is [4-[5-(cyclohexylmethyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea.

What is the SMILES notation for [4-[5-(cyclohexylmethyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea?

The canonical SMILES for [4-[5-(cyclohexylmethyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea is Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)c(F)c1)CN(CC1CCCCC1)CC2.

What is the InChIKey of [4-[5-(cyclohexylmethyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea?

The InChIKey is GDERGKCRAYOIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN5O2/c1-20(2)19-39-28-11-7-8-21(3)29(28)37-30(23-12-13-27(25(32)16-23)34-31(33)38)24-18-36(15-14-26(24)35-37)17-22-9-5-4-6-10-22/h7-8,11-13,16,20,22H,4-6,9-10,14-15,17-19H2,1-3H3,(H3,33,34,38).

What are the key properties of [4-[5-(cyclohexylmethyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea?

[4-[5-(cyclohexylmethyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea has a molecular weight of 533.69 g/mol, XLogP of 6.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(cyclohexylmethyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea is sourced from PubChem (CID 139296315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).