[4-[5-(5-chloro-3-cyano-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

C27H22ClF2N7O — CID 139296262

About [4-[5-(5-chloro-3-cyano-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

[4-[5-(5-chloro-3-cyano-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296262) has the molecular formula C27H22ClF2N7O and a molecular weight of 533.97 g/mol. Its IUPAC name is [4-[5-(5-chloro-3-cyano-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.

Molecular Properties

• Compound Name: [4-[5-(5-chloro-3-cyano-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
• PubChem CID: 139296262
• Molecular Formula: C27H22ClF2N7O
• Molecular Weight: 533.97 g/mol
• Exact Mass: 533.15
• IUPAC Name: [4-[5-(5-chloro-3-cyano-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
• SMILES: Cc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(Cl)cc1C#N)CC2
• InChI: InChI=1S/C27H22ClF2N7O/c1-14-4-3-5-15(2)24(14)37-25(18-9-21(30)23(10-20(18)29)34-27(32)38)19-13-36(7-6-22(19)35-37)26-16(11-31)8-17(28)12-33-26/h3-5,8-10,12H,6-7,13H2,1-2H3,(H3,32,34,38)
• InChIKey: OXVPDVWOCNDQIG-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 112.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.97
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [4-[5-(5-chloro-3-cyano-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296262) is [4-[5-(5-chloro-3-cyano-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.

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

The canonical SMILES for [4-[5-(5-chloro-3-cyano-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is Cc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(Cl)cc1C#N)CC2.

What is the InChIKey of [4-[5-(5-chloro-3-cyano-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?

The InChIKey is OXVPDVWOCNDQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF2N7O/c1-14-4-3-5-15(2)24(14)37-25(18-9-21(30)23(10-20(18)29)34-27(32)38)19-13-36(7-6-22(19)35-37)26-16(11-31)8-17(28)12-33-26/h3-5,8-10,12H,6-7,13H2,1-2H3,(H3,32,34,38).

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

[4-[5-(5-chloro-3-cyano-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 533.97 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(5-chloro-3-cyano-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).