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

C31H35F2N7O2 — CID 139296264

About [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2-propan-2-ylpyrimidin-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-propan-2-ylpyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (PubChem CID 139296264) has the molecular formula C31H35F2N7O2 and a molecular weight of 575.66 g/mol. Its IUPAC name is [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2-propan-2-ylpyrimidin-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-propan-2-ylpyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
• PubChem CID: 139296264
• Molecular Formula: C31H35F2N7O2
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.28
• IUPAC Name: [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2-propan-2-ylpyrimidin-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(C)C)n1)CC2
• InChI: InChI=1S/C31H35F2N7O2/c1-17(2)16-42-26-8-6-7-19(5)28(26)40-29(20-13-23(33)25(14-22(20)32)36-31(34)41)21-15-39(12-10-24(21)38-40)27-9-11-35-30(37-27)18(3)4/h6-9,11,13-14,17-18H,10,12,15-16H2,1-5H3,(H3,34,36,41)
• InChIKey: RYRZGWCJKRDQPY-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	6.13
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-propan-2-ylpyrimidin-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-propan-2-ylpyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (CID 139296264) is [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2-propan-2-ylpyrimidin-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-propan-2-ylpyrimidin-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-propan-2-ylpyrimidin-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(C)C)n1)CC2.

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

The InChIKey is RYRZGWCJKRDQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N7O2/c1-17(2)16-42-26-8-6-7-19(5)28(26)40-29(20-13-23(33)25(14-22(20)32)36-31(34)41)21-15-39(12-10-24(21)38-40)27-9-11-35-30(37-27)18(3)4/h6-9,11,13-14,17-18H,10,12,15-16H2,1-5H3,(H3,34,36,41).

What are the key properties of [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(2-propan-2-ylpyrimidin-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-propan-2-ylpyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea has a molecular weight of 575.66 g/mol, XLogP of 6.13, 8 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-propan-2-ylpyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 139296264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).