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

C29H28F5N7O2 — CID 139296270

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

[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[2-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (PubChem CID 139296270) has the molecular formula C29H28F5N7O2 and a molecular weight of 601.58 g/mol. Its IUPAC name is [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[2-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[2-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
• PubChem CID: 139296270
• Molecular Formula: C29H28F5N7O2
• Molecular Weight: 601.58 g/mol
• Exact Mass: 601.22
• IUPAC Name: [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[2-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
• SMILES: Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ccnc(C(F)(F)F)n1)CC2
• InChI: InChI=1S/C29H28F5N7O2/c1-15(2)14-43-23-6-4-5-16(3)25(23)41-26(17-11-20(31)22(12-19(17)30)37-28(35)42)18-13-40(10-8-21(18)39-41)24-7-9-36-27(38-24)29(32,33)34/h4-7,9,11-12,15H,8,10,13-14H2,1-3H3,(H3,35,37,42)
• InChIKey: ARKNZZGUEWVUBL-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.58
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[2-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (CID 139296270) is [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[2-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

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

The canonical SMILES for [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[2-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ccnc(C(F)(F)F)n1)CC2.

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

The InChIKey is ARKNZZGUEWVUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F5N7O2/c1-15(2)14-43-23-6-4-5-16(3)25(23)41-26(17-11-20(31)22(12-19(17)30)37-28(35)42)18-13-40(10-8-21(18)39-41)24-7-9-36-27(38-24)29(32,33)34/h4-7,9,11-12,15H,8,10,13-14H2,1-3H3,(H3,35,37,42).

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

[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[2-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea has a molecular weight of 601.58 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-[2-(trifluoromethyl)pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 139296270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).