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

C28H26Cl2F2N6O2 — CID 139296291

IUPAC[4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCC(C)COc1ccccc1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(Cl)cc1Cl)CC2
InChIInChI=1S/C28H26Cl2F2N6O2/c1-15(2)14-40-25-6-4-3-5-24(25)38-26(17-10-21(32)23(11-20(17)31)35-28(33)39)18-13-37(8-7-22(18)36-38)27-19(30)9-16(29)12-34-27/h3-6,9-12,15H,7-8,13-14H2,1-2H3,(H3,33,35,39)
InChIKeyVBQMWUKASIWIFG-UHFFFAOYSA-N
MW587.46 g/mol
LogP6.61
Rot. Bonds7

About [4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-(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-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296291) has the molecular formula C28H26Cl2F2N6O2 and a molecular weight of 587.46 g/mol. Its IUPAC name is [4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-(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-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
PubChem CID139296291
Molecular FormulaC28H26Cl2F2N6O2
Molecular Weight587.46 g/mol
Exact Mass586.15
IUPAC Name[4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCC(C)COc1ccccc1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(Cl)cc1Cl)CC2
InChIInChI=1S/C28H26Cl2F2N6O2/c1-15(2)14-40-25-6-4-3-5-24(25)38-26(17-10-21(32)23(11-20(17)31)35-28(33)39)18-13-37(8-7-22(18)36-38)27-19(30)9-16(29)12-34-27/h3-6,9-12,15H,7-8,13-14H2,1-2H3,(H3,33,35,39)
InChIKeyVBQMWUKASIWIFG-UHFFFAOYSA-N
XLogP6.61
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.46
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-(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-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296291) is [4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-(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-(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-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is CC(C)COc1ccccc1-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-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The InChIKey is VBQMWUKASIWIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2F2N6O2/c1-15(2)14-40-25-6-4-3-5-24(25)38-26(17-10-21(32)23(11-20(17)31)35-28(33)39)18-13-37(8-7-22(18)36-38)27-19(30)9-16(29)12-34-27/h3-6,9-12,15H,7-8,13-14H2,1-2H3,(H3,33,35,39).
What are the key properties of [4-[5-(3,5-dichloro-2-pyridinyl)-2-[2-(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-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 587.46 g/mol, XLogP of 6.61, 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-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).