[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(5-methylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea

C29H31F2N7O2 — CID 139296265

IUPAC[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(5-methylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
SMILESCc1cnc(N2CCc3nn(-c4c(C)cccc4OCC(C)C)c(-c4cc(F)c(NC(N)=O)cc4F)c3C2)nc1
InChIInChI=1S/C29H31F2N7O2/c1-16(2)15-40-25-7-5-6-18(4)26(25)38-27(19-10-22(31)24(11-21(19)30)35-28(32)39)20-14-37(9-8-23(20)36-38)29-33-12-17(3)13-34-29/h5-7,10-13,16H,8-9,14-15H2,1-4H3,(H3,32,35,39)
InChIKeySUAJDEOCDVUPQQ-UHFFFAOYSA-N
MW547.61 g/mol
LogP5.31
Rot. Bonds7

About [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(5-methylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea

[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(5-methylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (PubChem CID 139296265) has the molecular formula C29H31F2N7O2 and a molecular weight of 547.61 g/mol. Its IUPAC name is [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(5-methylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

Molecular Properties

Compound Name[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(5-methylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
PubChem CID139296265
Molecular FormulaC29H31F2N7O2
Molecular Weight547.61 g/mol
Exact Mass547.25
IUPAC Name[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(5-methylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
SMILESCc1cnc(N2CCc3nn(-c4c(C)cccc4OCC(C)C)c(-c4cc(F)c(NC(N)=O)cc4F)c3C2)nc1
InChIInChI=1S/C29H31F2N7O2/c1-16(2)15-40-25-7-5-6-18(4)26(25)38-27(19-10-22(31)24(11-21(19)30)35-28(32)39)20-14-37(9-8-23(20)36-38)29-33-12-17(3)13-34-29/h5-7,10-13,16H,8-9,14-15H2,1-4H3,(H3,32,35,39)
InChIKeySUAJDEOCDVUPQQ-UHFFFAOYSA-N
XLogP5.31
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(5-methylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The IUPAC name of [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(5-methylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (CID 139296265) is [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(5-methylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.
What is the SMILES notation for [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(5-methylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The canonical SMILES for [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(5-methylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is Cc1cnc(N2CCc3nn(-c4c(C)cccc4OCC(C)C)c(-c4cc(F)c(NC(N)=O)cc4F)c3C2)nc1.
What is the InChIKey of [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(5-methylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The InChIKey is SUAJDEOCDVUPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N7O2/c1-16(2)15-40-25-7-5-6-18(4)26(25)38-27(19-10-22(31)24(11-21(19)30)35-28(32)39)20-14-37(9-8-23(20)36-38)29-33-12-17(3)13-34-29/h5-7,10-13,16H,8-9,14-15H2,1-4H3,(H3,32,35,39).
What are the key properties of [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(5-methylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(5-methylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea has a molecular weight of 547.61 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(5-methylpyrimidin-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 139296265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).