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

C28H28ClF2N7O2 — CID 139296287

IUPAC[4-[5-(5-chloropyrimidin-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCc1cccc(OCC(C)C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncncc1Cl)CC2
InChIInChI=1S/C28H28ClF2N7O2/c1-15(2)13-40-24-6-4-5-16(3)25(24)38-26(17-9-21(31)23(10-20(17)30)35-28(32)39)18-12-37(8-7-22(18)36-38)27-19(29)11-33-14-34-27/h4-6,9-11,14-15H,7-8,12-13H2,1-3H3,(H3,32,35,39)
InChIKeyOWOAZCDPQJAUNR-UHFFFAOYSA-N
MW568.03 g/mol
LogP5.66
Rot. Bonds7

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

[4-[5-(5-chloropyrimidin-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296287) has the molecular formula C28H28ClF2N7O2 and a molecular weight of 568.03 g/mol. Its IUPAC name is [4-[5-(5-chloropyrimidin-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.

Molecular Properties

Compound Name[4-[5-(5-chloropyrimidin-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
PubChem CID139296287
Molecular FormulaC28H28ClF2N7O2
Molecular Weight568.03 g/mol
Exact Mass567.20
IUPAC Name[4-[5-(5-chloropyrimidin-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCc1cccc(OCC(C)C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncncc1Cl)CC2
InChIInChI=1S/C28H28ClF2N7O2/c1-15(2)13-40-24-6-4-5-16(3)25(24)38-26(17-9-21(31)23(10-20(17)30)35-28(32)39)18-12-37(8-7-22(18)36-38)27-19(29)11-33-14-34-27/h4-6,9-11,14-15H,7-8,12-13H2,1-3H3,(H3,32,35,39)
InChIKeyOWOAZCDPQJAUNR-UHFFFAOYSA-N
XLogP5.66
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.03
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[5-(5-chloropyrimidin-4-yl)-2-[2-methyl-6-(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-(5-chloropyrimidin-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The IUPAC name of [4-[5-(5-chloropyrimidin-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296287) is [4-[5-(5-chloropyrimidin-4-yl)-2-[2-methyl-6-(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-(5-chloropyrimidin-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The canonical SMILES for [4-[5-(5-chloropyrimidin-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncncc1Cl)CC2.
What is the InChIKey of [4-[5-(5-chloropyrimidin-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The InChIKey is OWOAZCDPQJAUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N7O2/c1-15(2)13-40-24-6-4-5-16(3)25(24)38-26(17-9-21(31)23(10-20(17)30)35-28(32)39)18-12-37(8-7-22(18)36-38)27-19(29)11-33-14-34-27/h4-6,9-11,14-15H,7-8,12-13H2,1-3H3,(H3,32,35,39).
What are the key properties of [4-[5-(5-chloropyrimidin-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
[4-[5-(5-chloropyrimidin-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 568.03 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(5-chloropyrimidin-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).