[4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-fluoro-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

C28H25Cl2F3N6O2 — CID 139296529

About [4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-fluoro-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

[4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-fluoro-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296529) has the molecular formula C28H25Cl2F3N6O2 and a molecular weight of 605.45 g/mol. Its IUPAC name is [4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-fluoro-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.

Molecular Properties

• Compound Name: [4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-fluoro-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
• PubChem CID: 139296529
• Molecular Formula: C28H25Cl2F3N6O2
• Molecular Weight: 605.45 g/mol
• Exact Mass: 604.14
• IUPAC Name: [4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-fluoro-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
• SMILES: CC(C)COc1cccc(F)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(Cl)cc1Cl)CC2
• InChI: InChI=1S/C28H25Cl2F3N6O2/c1-14(2)13-41-24-5-3-4-19(31)26(24)39-25(16-9-21(33)23(10-20(16)32)36-28(34)40)17-12-38(7-6-22(17)37-39)27-18(30)8-15(29)11-35-27/h3-5,8-11,14H,6-7,12-13H2,1-2H3,(H3,34,36,40)
• InChIKey: YGNAYTVUEZFUSA-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 98.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.45
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-fluoro-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296529) is [4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-fluoro-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.

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

The canonical SMILES for [4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-fluoro-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is CC(C)COc1cccc(F)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(Cl)cc1Cl)CC2.

What is the InChIKey of [4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-fluoro-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?

The InChIKey is YGNAYTVUEZFUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2F3N6O2/c1-14(2)13-41-24-5-3-4-19(31)26(24)39-25(16-9-21(33)23(10-20(16)32)36-28(34)40)17-12-38(7-6-22(17)37-39)27-18(30)8-15(29)11-35-27/h3-5,8-11,14H,6-7,12-13H2,1-2H3,(H3,34,36,40).

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

[4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-fluoro-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 605.45 g/mol, XLogP of 6.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-fluoro-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).