3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)urea

C23H22FN5O3 — CID 70681111

IUPAC3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)urea
SMILESCN(C(=O)Nc1ccn(-c2ccccc2F)n1)C1CCC2(CC1)OC(=O)c1ccncc12
InChIInChI=1S/C23H22FN5O3/c1-28(22(31)26-20-9-13-29(27-20)19-5-3-2-4-18(19)24)15-6-10-23(11-7-15)17-14-25-12-8-16(17)21(30)32-23/h2-5,8-9,12-15H,6-7,10-11H2,1H3,(H,26,27,31)
InChIKeyZWQZNMAMLPBAAS-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.88
Rot. Bonds3

About 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)urea

3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)urea (PubChem CID 70681111) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)urea.

Molecular Properties

Compound Name3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)urea
PubChem CID70681111
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC Name3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)urea
SMILESCN(C(=O)Nc1ccn(-c2ccccc2F)n1)C1CCC2(CC1)OC(=O)c1ccncc12
InChIInChI=1S/C23H22FN5O3/c1-28(22(31)26-20-9-13-29(27-20)19-5-3-2-4-18(19)24)15-6-10-23(11-7-15)17-14-25-12-8-16(17)21(30)32-23/h2-5,8-9,12-15H,6-7,10-11H2,1H3,(H,26,27,31)
InChIKeyZWQZNMAMLPBAAS-UHFFFAOYSA-N
XLogP3.88
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)urea?
The IUPAC name of 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)urea (CID 70681111) is 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)urea.
What is the SMILES notation for 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)urea?
The canonical SMILES for 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)urea is CN(C(=O)Nc1ccn(-c2ccccc2F)n1)C1CCC2(CC1)OC(=O)c1ccncc12.
What is the InChIKey of 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)urea?
The InChIKey is ZWQZNMAMLPBAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-28(22(31)26-20-9-13-29(27-20)19-5-3-2-4-18(19)24)15-6-10-23(11-7-15)17-14-25-12-8-16(17)21(30)32-23/h2-5,8-9,12-15H,6-7,10-11H2,1H3,(H,26,27,31).
What are the key properties of 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)urea?
3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)urea has a molecular weight of 435.46 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)urea is sourced from PubChem (CID 70681111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).