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

C30H29Cl2F2N5O — CID 139296838

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

[4-[5-[(2,4-dichlorophenyl)methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296838) has the molecular formula C30H29Cl2F2N5O and a molecular weight of 584.50 g/mol. Its IUPAC name is [4-[5-[(2,4-dichlorophenyl)methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.

Molecular Properties

• Compound Name: [4-[5-[(2,4-dichlorophenyl)methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
• PubChem CID: 139296838
• Molecular Formula: C30H29Cl2F2N5O
• Molecular Weight: 584.50 g/mol
• Exact Mass: 583.17
• IUPAC Name: [4-[5-[(2,4-dichlorophenyl)methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(Cc1ccc(Cl)cc1Cl)CC2
• InChI: InChI=1S/C30H29Cl2F2N5O/c1-3-17-6-5-7-18(4-2)28(17)39-29(21-13-25(34)27(14-24(21)33)36-30(35)40)22-16-38(11-10-26(22)37-39)15-19-8-9-20(31)12-23(19)32/h5-9,12-14H,3-4,10-11,15-16H2,1-2H3,(H3,35,36,40)
• InChIKey: LHRVXIWBOOWHHQ-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 76.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.50
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [4-[5-[(2,4-dichlorophenyl)methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296838) is [4-[5-[(2,4-dichlorophenyl)methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.

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

The canonical SMILES for [4-[5-[(2,4-dichlorophenyl)methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(Cc1ccc(Cl)cc1Cl)CC2.

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

The InChIKey is LHRVXIWBOOWHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2F2N5O/c1-3-17-6-5-7-18(4-2)28(17)39-29(21-13-25(34)27(14-24(21)33)36-30(35)40)22-16-38(11-10-26(22)37-39)15-19-8-9-20(31)12-23(19)32/h5-9,12-14H,3-4,10-11,15-16H2,1-2H3,(H3,35,36,40).

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

[4-[5-[(2,4-dichlorophenyl)methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 584.50 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[(2,4-dichlorophenyl)methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).