[4-[5-(cyclopentylmethyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea

C29H36FN5O — CID 139296330

About [4-[5-(cyclopentylmethyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea

[4-[5-(cyclopentylmethyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea (PubChem CID 139296330) has the molecular formula C29H36FN5O and a molecular weight of 489.64 g/mol. Its IUPAC name is [4-[5-(cyclopentylmethyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea.

Molecular Properties

• Compound Name: [4-[5-(cyclopentylmethyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea
• PubChem CID: 139296330
• Molecular Formula: C29H36FN5O
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.29
• IUPAC Name: [4-[5-(cyclopentylmethyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(NC(N)=O)c(F)c1)CN(CC1CCCC1)CC2
• InChI: InChI=1S/C29H36FN5O/c1-3-20-10-7-11-21(4-2)27(20)35-28(22-12-13-26(24(30)16-22)32-29(31)36)23-18-34(15-14-25(23)33-35)17-19-8-5-6-9-19/h7,10-13,16,19H,3-6,8-9,14-15,17-18H2,1-2H3,(H3,31,32,36)
• InChIKey: XSUUBBPKLKCUNV-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 76.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [4-[5-(cyclopentylmethyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea (CID 139296330) is [4-[5-(cyclopentylmethyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea.

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

The canonical SMILES for [4-[5-(cyclopentylmethyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(NC(N)=O)c(F)c1)CN(CC1CCCC1)CC2.

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

The InChIKey is XSUUBBPKLKCUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O/c1-3-20-10-7-11-21(4-2)27(20)35-28(22-12-13-26(24(30)16-22)32-29(31)36)23-18-34(15-14-25(23)33-35)17-19-8-5-6-9-19/h7,10-13,16,19H,3-6,8-9,14-15,17-18H2,1-2H3,(H3,31,32,36).

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

[4-[5-(cyclopentylmethyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea has a molecular weight of 489.64 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(cyclopentylmethyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea is sourced from PubChem (CID 139296330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).