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

C28H28F3N7O2 — CID 139296273

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

[2,5-difluoro-4-[5-(5-fluoropyrimidin-2-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (PubChem CID 139296273) has the molecular formula C28H28F3N7O2 and a molecular weight of 551.57 g/mol. Its IUPAC name is [2,5-difluoro-4-[5-(5-fluoropyrimidin-2-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: [2,5-difluoro-4-[5-(5-fluoropyrimidin-2-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
• PubChem CID: 139296273
• Molecular Formula: C28H28F3N7O2
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.23
• IUPAC Name: [2,5-difluoro-4-[5-(5-fluoropyrimidin-2-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-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(c1ncc(F)cn1)CC2
• InChI: InChI=1S/C28H28F3N7O2/c1-15(2)14-40-24-6-4-5-16(3)25(24)38-26(18-9-21(31)23(10-20(18)30)35-27(32)39)19-13-37(8-7-22(19)36-38)28-33-11-17(29)12-34-28/h4-6,9-12,15H,7-8,13-14H2,1-3H3,(H3,32,35,39)
• InChIKey: URHJAWMWLZPHNV-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2,5-difluoro-4-[5-(5-fluoropyrimidin-2-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (CID 139296273) is [2,5-difluoro-4-[5-(5-fluoropyrimidin-2-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

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

The canonical SMILES for [2,5-difluoro-4-[5-(5-fluoropyrimidin-2-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-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(c1ncc(F)cn1)CC2.

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

The InChIKey is URHJAWMWLZPHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O2/c1-15(2)14-40-24-6-4-5-16(3)25(24)38-26(18-9-21(31)23(10-20(18)30)35-27(32)39)19-13-37(8-7-22(19)36-38)28-33-11-17(29)12-34-28/h4-6,9-12,15H,7-8,13-14H2,1-3H3,(H3,32,35,39).

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

[2,5-difluoro-4-[5-(5-fluoropyrimidin-2-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea has a molecular weight of 551.57 g/mol, XLogP of 5.14, 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-[5-(5-fluoropyrimidin-2-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 139296273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).