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

C30H31ClF2N6O2 — CID 139296427

IUPAC[4-[5-(3-chloro-5-methyl-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCc1cnc(N2CCc3nn(-c4c(C)cccc4OCC(C)C)c(-c4cc(F)c(NC(N)=O)cc4F)c3C2)c(Cl)c1
InChIInChI=1S/C30H31ClF2N6O2/c1-16(2)15-41-26-7-5-6-18(4)27(26)39-28(19-11-23(33)25(12-22(19)32)36-30(34)40)20-14-38(9-8-24(20)37-39)29-21(31)10-17(3)13-35-29/h5-7,10-13,16H,8-9,14-15H2,1-4H3,(H3,34,36,40)
InChIKeyYIUZHZXYPYSOCR-UHFFFAOYSA-N
MW581.07 g/mol
LogP6.57
Rot. Bonds7

About [4-[5-(3-chloro-5-methyl-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-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-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296427) has the molecular formula C30H31ClF2N6O2 and a molecular weight of 581.07 g/mol. Its IUPAC name is [4-[5-(3-chloro-5-methyl-2-pyridinyl)-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-(3-chloro-5-methyl-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
PubChem CID139296427
Molecular FormulaC30H31ClF2N6O2
Molecular Weight581.07 g/mol
Exact Mass580.22
IUPAC Name[4-[5-(3-chloro-5-methyl-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCc1cnc(N2CCc3nn(-c4c(C)cccc4OCC(C)C)c(-c4cc(F)c(NC(N)=O)cc4F)c3C2)c(Cl)c1
InChIInChI=1S/C30H31ClF2N6O2/c1-16(2)15-41-26-7-5-6-18(4)27(26)39-28(19-11-23(33)25(12-22(19)32)36-30(34)40)20-14-38(9-8-24(20)37-39)29-21(31)10-17(3)13-35-29/h5-7,10-13,16H,8-9,14-15H2,1-4H3,(H3,34,36,40)
InChIKeyYIUZHZXYPYSOCR-UHFFFAOYSA-N
XLogP6.57
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.07
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[5-(3-chloro-5-methyl-2-pyridinyl)-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-(3-chloro-5-methyl-2-pyridinyl)-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-(3-chloro-5-methyl-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296427) is [4-[5-(3-chloro-5-methyl-2-pyridinyl)-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-(3-chloro-5-methyl-2-pyridinyl)-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-(3-chloro-5-methyl-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is Cc1cnc(N2CCc3nn(-c4c(C)cccc4OCC(C)C)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-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The InChIKey is YIUZHZXYPYSOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF2N6O2/c1-16(2)15-41-26-7-5-6-18(4)27(26)39-28(19-11-23(33)25(12-22(19)32)36-30(34)40)20-14-38(9-8-24(20)37-39)29-21(31)10-17(3)13-35-29/h5-7,10-13,16H,8-9,14-15H2,1-4H3,(H3,34,36,40).
What are the key properties of [4-[5-(3-chloro-5-methyl-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-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-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 581.07 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(3-chloro-5-methyl-2-pyridinyl)-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 139296427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).