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

C30H36FN5O3 — CID 139296329

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

[4-[5-(cyclopentanecarbonyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea (PubChem CID 139296329) has the molecular formula C30H36FN5O3 and a molecular weight of 533.65 g/mol. Its IUPAC name is [4-[5-(cyclopentanecarbonyl)-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-(cyclopentanecarbonyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea
• PubChem CID: 139296329
• Molecular Formula: C30H36FN5O3
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.28
• IUPAC Name: [4-[5-(cyclopentanecarbonyl)-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(C(=O)C1CCCC1)CC2
• InChI: InChI=1S/C30H36FN5O3/c1-18(2)17-39-26-10-6-7-19(3)27(26)36-28(21-11-12-25(23(31)15-21)33-30(32)38)22-16-35(14-13-24(22)34-36)29(37)20-8-4-5-9-20/h6-7,10-12,15,18,20H,4-5,8-9,13-14,16-17H2,1-3H3,(H3,32,33,38)
• InChIKey: YLOKKKJTGIITGU-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 102.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[5-(cyclopentanecarbonyl)-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-(cyclopentanecarbonyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea (CID 139296329) is [4-[5-(cyclopentanecarbonyl)-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-(cyclopentanecarbonyl)-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-(cyclopentanecarbonyl)-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(C(=O)C1CCCC1)CC2.

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

The InChIKey is YLOKKKJTGIITGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN5O3/c1-18(2)17-39-26-10-6-7-19(3)27(26)36-28(21-11-12-25(23(31)15-21)33-30(32)38)22-16-35(14-13-24(22)34-36)29(37)20-8-4-5-9-20/h6-7,10-12,15,18,20H,4-5,8-9,13-14,16-17H2,1-3H3,(H3,32,33,38).

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

[4-[5-(cyclopentanecarbonyl)-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 533.65 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(cyclopentanecarbonyl)-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 139296329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).