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

C26H22Cl2F2N6O2 — CID 159076475

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

[4-[5-(3,5-dichloro-2-pyridinyl)-2-(2-ethoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 159076475) has the molecular formula C26H22Cl2F2N6O2 and a molecular weight of 559.40 g/mol. Its IUPAC name is [4-[5-(3,5-dichloro-2-pyridinyl)-2-(2-ethoxyphenyl)-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-ethoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
• PubChem CID: 159076475
• Molecular Formula: C26H22Cl2F2N6O2
• Molecular Weight: 559.40 g/mol
• Exact Mass: 558.11
• IUPAC Name: [4-[5-(3,5-dichloro-2-pyridinyl)-2-(2-ethoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
• SMILES: CCOc1ccccc1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(Cl)cc1Cl)CC2
• InChI: InChI=1S/C26H22Cl2F2N6O2/c1-2-38-23-6-4-3-5-22(23)36-24(15-10-19(30)21(11-18(15)29)33-26(31)37)16-13-35(8-7-20(16)34-36)25-17(28)9-14(27)12-32-25/h3-6,9-12H,2,7-8,13H2,1H3,(H3,31,33,37)
• InChIKey: KAHUQHMEKBWYFD-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 98.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.40
LogP ≤ 5	5.97
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-ethoxyphenyl)-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-ethoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 159076475) is [4-[5-(3,5-dichloro-2-pyridinyl)-2-(2-ethoxyphenyl)-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-ethoxyphenyl)-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-ethoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is CCOc1ccccc1-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-ethoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?

The InChIKey is KAHUQHMEKBWYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2F2N6O2/c1-2-38-23-6-4-3-5-22(23)36-24(15-10-19(30)21(11-18(15)29)33-26(31)37)16-13-35(8-7-20(16)34-36)25-17(28)9-14(27)12-32-25/h3-6,9-12H,2,7-8,13H2,1H3,(H3,31,33,37).

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

[4-[5-(3,5-dichloro-2-pyridinyl)-2-(2-ethoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 559.40 g/mol, XLogP of 5.97, 6 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-ethoxyphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 159076475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).