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

C28H36FN5O — CID 139296533

IUPAC[4-[2-(2,6-diethylphenyl)-5-pentan-3-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(NC(N)=O)c(F)c1)CN(C(CC)CC)CC2
InChIInChI=1S/C28H36FN5O/c1-5-18-10-9-11-19(6-2)26(18)34-27(20-12-13-25(23(29)16-20)31-28(30)35)22-17-33(21(7-3)8-4)15-14-24(22)32-34/h9-13,16,21H,5-8,14-15,17H2,1-4H3,(H3,30,31,35)
InChIKeyMUOVOHLOJUZRNQ-UHFFFAOYSA-N
MW477.63 g/mol
LogP5.84
Rot. Bonds8

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

[4-[2-(2,6-diethylphenyl)-5-pentan-3-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea (PubChem CID 139296533) has the molecular formula C28H36FN5O and a molecular weight of 477.63 g/mol. Its IUPAC name is [4-[2-(2,6-diethylphenyl)-5-pentan-3-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea.

Molecular Properties

Compound Name[4-[2-(2,6-diethylphenyl)-5-pentan-3-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea
PubChem CID139296533
Molecular FormulaC28H36FN5O
Molecular Weight477.63 g/mol
Exact Mass477.29
IUPAC Name[4-[2-(2,6-diethylphenyl)-5-pentan-3-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(NC(N)=O)c(F)c1)CN(C(CC)CC)CC2
InChIInChI=1S/C28H36FN5O/c1-5-18-10-9-11-19(6-2)26(18)34-27(20-12-13-25(23(29)16-20)31-28(30)35)22-17-33(21(7-3)8-4)15-14-24(22)32-34/h9-13,16,21H,5-8,14-15,17H2,1-4H3,(H3,30,31,35)
InChIKeyMUOVOHLOJUZRNQ-UHFFFAOYSA-N
XLogP5.84
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 55.84
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-diethylphenyl)-5-pentan-3-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea?
The IUPAC name of [4-[2-(2,6-diethylphenyl)-5-pentan-3-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea (CID 139296533) is [4-[2-(2,6-diethylphenyl)-5-pentan-3-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea.
What is the SMILES notation for [4-[2-(2,6-diethylphenyl)-5-pentan-3-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea?
The canonical SMILES for [4-[2-(2,6-diethylphenyl)-5-pentan-3-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(NC(N)=O)c(F)c1)CN(C(CC)CC)CC2.
What is the InChIKey of [4-[2-(2,6-diethylphenyl)-5-pentan-3-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea?
The InChIKey is MUOVOHLOJUZRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O/c1-5-18-10-9-11-19(6-2)26(18)34-27(20-12-13-25(23(29)16-20)31-28(30)35)22-17-33(21(7-3)8-4)15-14-24(22)32-34/h9-13,16,21H,5-8,14-15,17H2,1-4H3,(H3,30,31,35).
What are the key properties of [4-[2-(2,6-diethylphenyl)-5-pentan-3-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea?
[4-[2-(2,6-diethylphenyl)-5-pentan-3-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea has a molecular weight of 477.63 g/mol, XLogP of 5.84, 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-pentan-3-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea is sourced from PubChem (CID 139296533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).