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

C27H33F2N5O — CID 139296313

IUPAC[4-[5-tert-butyl-2-(2,6-diethylphenyl)-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)C)CC2
InChIInChI=1S/C27H33F2N5O/c1-6-16-9-8-10-17(7-2)24(16)34-25(18-13-21(29)23(14-20(18)28)31-26(30)35)19-15-33(27(3,4)5)12-11-22(19)32-34/h8-10,13-14H,6-7,11-12,15H2,1-5H3,(H3,30,31,35)
InChIKeyRFFMEKFYXBYSND-UHFFFAOYSA-N
MW481.59 g/mol
LogP5.59
Rot. Bonds5

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

[4-[5-tert-butyl-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296313) has the molecular formula C27H33F2N5O and a molecular weight of 481.59 g/mol. Its IUPAC name is [4-[5-tert-butyl-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.

Molecular Properties

Compound Name[4-[5-tert-butyl-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
PubChem CID139296313
Molecular FormulaC27H33F2N5O
Molecular Weight481.59 g/mol
Exact Mass481.27
IUPAC Name[4-[5-tert-butyl-2-(2,6-diethylphenyl)-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)C)CC2
InChIInChI=1S/C27H33F2N5O/c1-6-16-9-8-10-17(7-2)24(16)34-25(18-13-21(29)23(14-20(18)28)31-26(30)35)19-15-33(27(3,4)5)12-11-22(19)32-34/h8-10,13-14H,6-7,11-12,15H2,1-5H3,(H3,30,31,35)
InChIKeyRFFMEKFYXBYSND-UHFFFAOYSA-N
XLogP5.59
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[5-tert-butyl-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The IUPAC name of [4-[5-tert-butyl-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296313) is [4-[5-tert-butyl-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.
What is the SMILES notation for [4-[5-tert-butyl-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The canonical SMILES for [4-[5-tert-butyl-2-(2,6-diethylphenyl)-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)C)CC2.
What is the InChIKey of [4-[5-tert-butyl-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The InChIKey is RFFMEKFYXBYSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N5O/c1-6-16-9-8-10-17(7-2)24(16)34-25(18-13-21(29)23(14-20(18)28)31-26(30)35)19-15-33(27(3,4)5)12-11-22(19)32-34/h8-10,13-14H,6-7,11-12,15H2,1-5H3,(H3,30,31,35).
What are the key properties of [4-[5-tert-butyl-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
[4-[5-tert-butyl-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 481.59 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-tert-butyl-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).