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

C30H32FN5O — CID 139296276

IUPAC[4-[2-(2,6-dimethylphenyl)-5-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-fluorophenyl]urea
SMILESCC[C@@H](c1ccccc1)N1CCc2nn(-c3c(C)cccc3C)c(-c3ccc(NC(N)=O)cc3F)c2C1
InChIInChI=1S/C30H32FN5O/c1-4-27(21-11-6-5-7-12-21)35-16-15-26-24(18-35)29(23-14-13-22(17-25(23)31)33-30(32)37)36(34-26)28-19(2)9-8-10-20(28)3/h5-14,17,27H,4,15-16,18H2,1-3H3,(H3,32,33,37)/t27-/m0/s1
InChIKeyDGLBYWSWQKZUGW-MHZLTWQESA-N
MW497.62 g/mol
LogP6.30
Rot. Bonds6

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

[4-[2-(2,6-dimethylphenyl)-5-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-fluorophenyl]urea (PubChem CID 139296276) has the molecular formula C30H32FN5O and a molecular weight of 497.62 g/mol. Its IUPAC name is [4-[2-(2,6-dimethylphenyl)-5-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-fluorophenyl]urea.

Molecular Properties

Compound Name[4-[2-(2,6-dimethylphenyl)-5-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-fluorophenyl]urea
PubChem CID139296276
Molecular FormulaC30H32FN5O
Molecular Weight497.62 g/mol
Exact Mass497.26
IUPAC Name[4-[2-(2,6-dimethylphenyl)-5-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-fluorophenyl]urea
SMILESCC[C@@H](c1ccccc1)N1CCc2nn(-c3c(C)cccc3C)c(-c3ccc(NC(N)=O)cc3F)c2C1
InChIInChI=1S/C30H32FN5O/c1-4-27(21-11-6-5-7-12-21)35-16-15-26-24(18-35)29(23-14-13-22(17-25(23)31)33-30(32)37)36(34-26)28-19(2)9-8-10-20(28)3/h5-14,17,27H,4,15-16,18H2,1-3H3,(H3,32,33,37)/t27-/m0/s1
InChIKeyDGLBYWSWQKZUGW-MHZLTWQESA-N
XLogP6.30
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,6-dimethylphenyl)-5-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-fluorophenyl]urea?
The IUPAC name of [4-[2-(2,6-dimethylphenyl)-5-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-fluorophenyl]urea (CID 139296276) is [4-[2-(2,6-dimethylphenyl)-5-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-fluorophenyl]urea.
What is the SMILES notation for [4-[2-(2,6-dimethylphenyl)-5-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-fluorophenyl]urea?
The canonical SMILES for [4-[2-(2,6-dimethylphenyl)-5-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-fluorophenyl]urea is CC[C@@H](c1ccccc1)N1CCc2nn(-c3c(C)cccc3C)c(-c3ccc(NC(N)=O)cc3F)c2C1.
What is the InChIKey of [4-[2-(2,6-dimethylphenyl)-5-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-fluorophenyl]urea?
The InChIKey is DGLBYWSWQKZUGW-MHZLTWQESA-N. The full InChI is InChI=1S/C30H32FN5O/c1-4-27(21-11-6-5-7-12-21)35-16-15-26-24(18-35)29(23-14-13-22(17-25(23)31)33-30(32)37)36(34-26)28-19(2)9-8-10-20(28)3/h5-14,17,27H,4,15-16,18H2,1-3H3,(H3,32,33,37)/t27-/m0/s1.
What are the key properties of [4-[2-(2,6-dimethylphenyl)-5-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-fluorophenyl]urea?
[4-[2-(2,6-dimethylphenyl)-5-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-fluorophenyl]urea has a molecular weight of 497.62 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,6-dimethylphenyl)-5-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-fluorophenyl]urea is sourced from PubChem (CID 139296276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).