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

C30H31F2N5O — CID 139296311

IUPAC[4-[5-benzyl-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(Cc1ccccc1)CC2
InChIInChI=1S/C30H31F2N5O/c1-3-20-11-8-12-21(4-2)28(20)37-29(22-15-25(32)27(16-24(22)31)34-30(33)38)23-18-36(14-13-26(23)35-37)17-19-9-6-5-7-10-19/h5-12,15-16H,3-4,13-14,17-18H2,1-2H3,(H3,33,34,38)
InChIKeyHRXOWVJKVVPMOR-UHFFFAOYSA-N
MW515.61 g/mol
LogP5.99
Rot. Bonds7

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

[4-[5-benzyl-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296311) has the molecular formula C30H31F2N5O and a molecular weight of 515.61 g/mol. Its IUPAC name is [4-[5-benzyl-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-benzyl-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
PubChem CID139296311
Molecular FormulaC30H31F2N5O
Molecular Weight515.61 g/mol
Exact Mass515.25
IUPAC Name[4-[5-benzyl-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(Cc1ccccc1)CC2
InChIInChI=1S/C30H31F2N5O/c1-3-20-11-8-12-21(4-2)28(20)37-29(22-15-25(32)27(16-24(22)31)34-30(33)38)23-18-36(14-13-26(23)35-37)17-19-9-6-5-7-10-19/h5-12,15-16H,3-4,13-14,17-18H2,1-2H3,(H3,33,34,38)
InChIKeyHRXOWVJKVVPMOR-UHFFFAOYSA-N
XLogP5.99
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[5-benzyl-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-benzyl-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296311) is [4-[5-benzyl-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-benzyl-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-benzyl-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(Cc1ccccc1)CC2.
What is the InChIKey of [4-[5-benzyl-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The InChIKey is HRXOWVJKVVPMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N5O/c1-3-20-11-8-12-21(4-2)28(20)37-29(22-15-25(32)27(16-24(22)31)34-30(33)38)23-18-36(14-13-26(23)35-37)17-19-9-6-5-7-10-19/h5-12,15-16H,3-4,13-14,17-18H2,1-2H3,(H3,33,34,38).
What are the key properties of [4-[5-benzyl-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
[4-[5-benzyl-2-(2,6-diethylphenyl)-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 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-benzyl-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).