[4-[2-(2,6-diethylphenyl)-5-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

C32H35F2N5O — CID 139296258

IUPAC[4-[2-(2,6-diethylphenyl)-5-[(1S)-1-phenylpropyl]-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@@H](CC)c1ccccc1)CC2
InChIInChI=1S/C32H35F2N5O/c1-4-20-13-10-14-21(5-2)30(20)39-31(23-17-26(34)28(18-25(23)33)36-32(35)40)24-19-38(16-15-27(24)37-39)29(6-3)22-11-8-7-9-12-22/h7-14,17-18,29H,4-6,15-16,19H2,1-3H3,(H3,35,36,40)/t29-/m0/s1
InChIKeyDTSRASNBEDDBKW-LJAQVGFWSA-N
MW543.66 g/mol
LogP6.94
Rot. Bonds8

About [4-[2-(2,6-diethylphenyl)-5-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

[4-[2-(2,6-diethylphenyl)-5-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296258) has the molecular formula C32H35F2N5O and a molecular weight of 543.66 g/mol. Its IUPAC name is [4-[2-(2,6-diethylphenyl)-5-[(1S)-1-phenylpropyl]-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-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
PubChem CID139296258
Molecular FormulaC32H35F2N5O
Molecular Weight543.66 g/mol
Exact Mass543.28
IUPAC Name[4-[2-(2,6-diethylphenyl)-5-[(1S)-1-phenylpropyl]-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@@H](CC)c1ccccc1)CC2
InChIInChI=1S/C32H35F2N5O/c1-4-20-13-10-14-21(5-2)30(20)39-31(23-17-26(34)28(18-25(23)33)36-32(35)40)24-19-38(16-15-27(24)37-39)29(6-3)22-11-8-7-9-12-22/h7-14,17-18,29H,4-6,15-16,19H2,1-3H3,(H3,35,36,40)/t29-/m0/s1
InChIKeyDTSRASNBEDDBKW-LJAQVGFWSA-N
XLogP6.94
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[2-(2,6-diethylphenyl)-5-[(1S)-1-phenylpropyl]-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-[(1S)-1-phenylpropyl]-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-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296258) is [4-[2-(2,6-diethylphenyl)-5-[(1S)-1-phenylpropyl]-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-[(1S)-1-phenylpropyl]-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-[(1S)-1-phenylpropyl]-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@@H](CC)c1ccccc1)CC2.
What is the InChIKey of [4-[2-(2,6-diethylphenyl)-5-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The InChIKey is DTSRASNBEDDBKW-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H35F2N5O/c1-4-20-13-10-14-21(5-2)30(20)39-31(23-17-26(34)28(18-25(23)33)36-32(35)40)24-19-38(16-15-27(24)37-39)29(6-3)22-11-8-7-9-12-22/h7-14,17-18,29H,4-6,15-16,19H2,1-3H3,(H3,35,36,40)/t29-/m0/s1.
What are the key properties of [4-[2-(2,6-diethylphenyl)-5-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
[4-[2-(2,6-diethylphenyl)-5-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 543.66 g/mol, XLogP of 6.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,6-diethylphenyl)-5-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).