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

C24H24FN5O3 — CID 70685340

IUPAC3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(1-oxospiro[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)urea
SMILESCN(C(=O)Nc1ccn(-c2ccccc2F)n1)C1CCC2(CC1)Cc1cnccc1C(=O)O2
InChIInChI=1S/C24H24FN5O3/c1-29(23(32)27-21-9-13-30(28-21)20-5-3-2-4-19(20)25)17-6-10-24(11-7-17)14-16-15-26-12-8-18(16)22(31)33-24/h2-5,8-9,12-13,15,17H,6-7,10-11,14H2,1H3,(H,27,28,32)
InChIKeyCXATWLVOEUMHKK-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.96
Rot. Bonds3

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

3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(1-oxospiro[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)urea (PubChem CID 70685340) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(1-oxospiro[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)urea.

Molecular Properties

Compound Name3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(1-oxospiro[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)urea
PubChem CID70685340
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Name3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(1-oxospiro[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)urea
SMILESCN(C(=O)Nc1ccn(-c2ccccc2F)n1)C1CCC2(CC1)Cc1cnccc1C(=O)O2
InChIInChI=1S/C24H24FN5O3/c1-29(23(32)27-21-9-13-30(28-21)20-5-3-2-4-19(20)25)17-6-10-24(11-7-17)14-16-15-26-12-8-18(16)22(31)33-24/h2-5,8-9,12-13,15,17H,6-7,10-11,14H2,1H3,(H,27,28,32)
InChIKeyCXATWLVOEUMHKK-UHFFFAOYSA-N
XLogP3.96
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.96
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[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)urea?
The IUPAC name of 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(1-oxospiro[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)urea (CID 70685340) is 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(1-oxospiro[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)urea.
What is the SMILES notation for 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(1-oxospiro[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)urea?
The canonical SMILES for 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(1-oxospiro[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)urea is CN(C(=O)Nc1ccn(-c2ccccc2F)n1)C1CCC2(CC1)Cc1cnccc1C(=O)O2.
What is the InChIKey of 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(1-oxospiro[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)urea?
The InChIKey is CXATWLVOEUMHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-29(23(32)27-21-9-13-30(28-21)20-5-3-2-4-19(20)25)17-6-10-24(11-7-17)14-16-15-26-12-8-18(16)22(31)33-24/h2-5,8-9,12-13,15,17H,6-7,10-11,14H2,1H3,(H,27,28,32).
What are the key properties of 3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(1-oxospiro[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)urea?
3-[1-(2-fluorophenyl)pyrazol-3-yl]-1-methyl-1-(1-oxospiro[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)urea has a molecular weight of 449.49 g/mol, XLogP of 3.96, 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[4H-pyrano[4,3-c]pyridine-3,4'-cyclohexane]-1'-yl)urea is sourced from PubChem (CID 70685340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).