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

C27H25ClF2N6O — CID 139296718

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

[4-[5-(3-chloro-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296718) has the molecular formula C27H25ClF2N6O and a molecular weight of 522.99 g/mol. Its IUPAC name is [4-[5-(3-chloro-5-methyl-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-(3-chloro-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
• PubChem CID: 139296718
• Molecular Formula: C27H25ClF2N6O
• Molecular Weight: 522.99 g/mol
• Exact Mass: 522.17
• IUPAC Name: [4-[5-(3-chloro-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
• SMILES: Cc1cnc(N2CCc3nn(-c4c(C)cccc4C)c(-c4cc(F)c(NC(N)=O)cc4F)c3C2)c(Cl)c1
• InChI: InChI=1S/C27H25ClF2N6O/c1-14-9-19(28)26(32-12-14)35-8-7-22-18(13-35)25(36(34-22)24-15(2)5-4-6-16(24)3)17-10-21(30)23(11-20(17)29)33-27(31)37/h4-6,9-12H,7-8,13H2,1-3H3,(H3,31,33,37)
• InChIKey: IUBFMQUYWMOMAT-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 89.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.99
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[5-(3-chloro-5-methyl-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-(3-chloro-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296718) is [4-[5-(3-chloro-5-methyl-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-(3-chloro-5-methyl-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-(3-chloro-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is Cc1cnc(N2CCc3nn(-c4c(C)cccc4C)c(-c4cc(F)c(NC(N)=O)cc4F)c3C2)c(Cl)c1.

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

The InChIKey is IUBFMQUYWMOMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N6O/c1-14-9-19(28)26(32-12-14)35-8-7-22-18(13-35)25(36(34-22)24-15(2)5-4-6-16(24)3)17-10-21(30)23(11-20(17)29)33-27(31)37/h4-6,9-12H,7-8,13H2,1-3H3,(H3,31,33,37).

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

[4-[5-(3-chloro-5-methyl-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 522.99 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(3-chloro-5-methyl-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 139296718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).