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

C30H31F2N5O — CID 139296279

IUPAC[4-[2-(2,6-dimethylphenyl)-5-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCC[C@@H](c1ccccc1)N1CCc2nn(-c3c(C)cccc3C)c(-c3cc(F)c(NC(N)=O)cc3F)c2C1
InChIInChI=1S/C30H31F2N5O/c1-4-27(20-11-6-5-7-12-20)36-14-13-25-22(17-36)29(37(35-25)28-18(2)9-8-10-19(28)3)21-15-24(32)26(16-23(21)31)34-30(33)38/h5-12,15-16,27H,4,13-14,17H2,1-3H3,(H3,33,34,38)/t27-/m0/s1
InChIKeyQAGSWJVLVXQGKR-MHZLTWQESA-N
MW515.61 g/mol
LogP6.43
Rot. Bonds6

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

[4-[2-(2,6-dimethylphenyl)-5-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296279) has the molecular formula C30H31F2N5O and a molecular weight of 515.61 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]-2,5-difluorophenyl]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]-2,5-difluorophenyl]urea
PubChem CID139296279
Molecular FormulaC30H31F2N5O
Molecular Weight515.61 g/mol
Exact Mass515.25
IUPAC Name[4-[2-(2,6-dimethylphenyl)-5-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCC[C@@H](c1ccccc1)N1CCc2nn(-c3c(C)cccc3C)c(-c3cc(F)c(NC(N)=O)cc3F)c2C1
InChIInChI=1S/C30H31F2N5O/c1-4-27(20-11-6-5-7-12-20)36-14-13-25-22(17-36)29(37(35-25)28-18(2)9-8-10-19(28)3)21-15-24(32)26(16-23(21)31)34-30(33)38/h5-12,15-16,27H,4,13-14,17H2,1-3H3,(H3,33,34,38)/t27-/m0/s1
InChIKeyQAGSWJVLVXQGKR-MHZLTWQESA-N
XLogP6.43
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[2-(2,6-dimethylphenyl)-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-dimethylphenyl)-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-dimethylphenyl)-5-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296279) is [4-[2-(2,6-dimethylphenyl)-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-dimethylphenyl)-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-dimethylphenyl)-5-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is CC[C@@H](c1ccccc1)N1CCc2nn(-c3c(C)cccc3C)c(-c3cc(F)c(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]-2,5-difluorophenyl]urea?
The InChIKey is QAGSWJVLVXQGKR-MHZLTWQESA-N. The full InChI is InChI=1S/C30H31F2N5O/c1-4-27(20-11-6-5-7-12-20)36-14-13-25-22(17-36)29(37(35-25)28-18(2)9-8-10-19(28)3)21-15-24(32)26(16-23(21)31)34-30(33)38/h5-12,15-16,27H,4,13-14,17H2,1-3H3,(H3,33,34,38)/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]-2,5-difluorophenyl]urea?
[4-[2-(2,6-dimethylphenyl)-5-[(1S)-1-phenylpropyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 515.61 g/mol, XLogP of 6.43, 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]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).