[4-[2-(2,6-diethylphenyl)-5-[2-(4-methoxyphenyl)propan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

C33H37F2N5O2 — CID 139296295

IUPAC[4-[2-(2,6-diethylphenyl)-5-[2-(4-methoxyphenyl)propan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(C(C)(C)c1ccc(OC)cc1)CC2
InChIInChI=1S/C33H37F2N5O2/c1-6-20-9-8-10-21(7-2)30(20)40-31(24-17-27(35)29(18-26(24)34)37-32(36)41)25-19-39(16-15-28(25)38-40)33(3,4)22-11-13-23(42-5)14-12-22/h8-14,17-18H,6-7,15-16,19H2,1-5H3,(H3,36,37,41)
InChIKeyHBCWTUGWXLRQLI-UHFFFAOYSA-N
MW573.69 g/mol
LogP6.73
Rot. Bonds8

About [4-[2-(2,6-diethylphenyl)-5-[2-(4-methoxyphenyl)propan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

[4-[2-(2,6-diethylphenyl)-5-[2-(4-methoxyphenyl)propan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296295) has the molecular formula C33H37F2N5O2 and a molecular weight of 573.69 g/mol. Its IUPAC name is [4-[2-(2,6-diethylphenyl)-5-[2-(4-methoxyphenyl)propan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.

Molecular Properties

Compound Name[4-[2-(2,6-diethylphenyl)-5-[2-(4-methoxyphenyl)propan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
PubChem CID139296295
Molecular FormulaC33H37F2N5O2
Molecular Weight573.69 g/mol
Exact Mass573.29
IUPAC Name[4-[2-(2,6-diethylphenyl)-5-[2-(4-methoxyphenyl)propan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(C(C)(C)c1ccc(OC)cc1)CC2
InChIInChI=1S/C33H37F2N5O2/c1-6-20-9-8-10-21(7-2)30(20)40-31(24-17-27(35)29(18-26(24)34)37-32(36)41)25-19-39(16-15-28(25)38-40)33(3,4)22-11-13-23(42-5)14-12-22/h8-14,17-18H,6-7,15-16,19H2,1-5H3,(H3,36,37,41)
InChIKeyHBCWTUGWXLRQLI-UHFFFAOYSA-N
XLogP6.73
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.69
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[2-(2,6-diethylphenyl)-5-[2-(4-methoxyphenyl)propan-2-yl]-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-[2-(2,6-diethylphenyl)-5-[2-(4-methoxyphenyl)propan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The IUPAC name of [4-[2-(2,6-diethylphenyl)-5-[2-(4-methoxyphenyl)propan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296295) is [4-[2-(2,6-diethylphenyl)-5-[2-(4-methoxyphenyl)propan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.
What is the SMILES notation for [4-[2-(2,6-diethylphenyl)-5-[2-(4-methoxyphenyl)propan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The canonical SMILES for [4-[2-(2,6-diethylphenyl)-5-[2-(4-methoxyphenyl)propan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(C(C)(C)c1ccc(OC)cc1)CC2.
What is the InChIKey of [4-[2-(2,6-diethylphenyl)-5-[2-(4-methoxyphenyl)propan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The InChIKey is HBCWTUGWXLRQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F2N5O2/c1-6-20-9-8-10-21(7-2)30(20)40-31(24-17-27(35)29(18-26(24)34)37-32(36)41)25-19-39(16-15-28(25)38-40)33(3,4)22-11-13-23(42-5)14-12-22/h8-14,17-18H,6-7,15-16,19H2,1-5H3,(H3,36,37,41).
What are the key properties of [4-[2-(2,6-diethylphenyl)-5-[2-(4-methoxyphenyl)propan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
[4-[2-(2,6-diethylphenyl)-5-[2-(4-methoxyphenyl)propan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 573.69 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,6-diethylphenyl)-5-[2-(4-methoxyphenyl)propan-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).