2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid

C33H39F3N4O4 — CID 170757181

IUPAC2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid
SMILESCN1CC2(C1)CN(C(=O)C1=CN(Cc3ccc(F)cc3)NC1)CC2COCc1cccc(C2CCC(F)(F)CC2)c1C(=O)O
InChIInChI=1S/C33H39F3N4O4/c1-38-19-32(20-38)21-39(30(41)25-13-37-40(15-25)14-22-5-7-27(34)8-6-22)16-26(32)18-44-17-24-3-2-4-28(29(24)31(42)43)23-9-11-33(35,36)12-10-23/h2-8,15,23,26,37H,9-14,16-21H2,1H3,(H,42,43)
InChIKeyHBBFOADMXWTILJ-UHFFFAOYSA-N
MW612.69 g/mol
LogP4.63
Rot. Bonds9

About 2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid

2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid (PubChem CID 170757181) has the molecular formula C33H39F3N4O4 and a molecular weight of 612.69 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid.

Molecular Properties

Compound Name2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid
PubChem CID170757181
Molecular FormulaC33H39F3N4O4
Molecular Weight612.69 g/mol
Exact Mass612.29
IUPAC Name2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid
SMILESCN1CC2(C1)CN(C(=O)C1=CN(Cc3ccc(F)cc3)NC1)CC2COCc1cccc(C2CCC(F)(F)CC2)c1C(=O)O
InChIInChI=1S/C33H39F3N4O4/c1-38-19-32(20-38)21-39(30(41)25-13-37-40(15-25)14-22-5-7-27(34)8-6-22)16-26(32)18-44-17-24-3-2-4-28(29(24)31(42)43)23-9-11-33(35,36)12-10-23/h2-8,15,23,26,37H,9-14,16-21H2,1H3,(H,42,43)
InChIKeyHBBFOADMXWTILJ-UHFFFAOYSA-N
XLogP4.63
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.69
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid?
The IUPAC name of 2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid (CID 170757181) is 2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid.
What is the SMILES notation for 2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid?
The canonical SMILES for 2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid is CN1CC2(C1)CN(C(=O)C1=CN(Cc3ccc(F)cc3)NC1)CC2COCc1cccc(C2CCC(F)(F)CC2)c1C(=O)O.
What is the InChIKey of 2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid?
The InChIKey is HBBFOADMXWTILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N4O4/c1-38-19-32(20-38)21-39(30(41)25-13-37-40(15-25)14-22-5-7-27(34)8-6-22)16-26(32)18-44-17-24-3-2-4-28(29(24)31(42)43)23-9-11-33(35,36)12-10-23/h2-8,15,23,26,37H,9-14,16-21H2,1H3,(H,42,43).
What are the key properties of 2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid?
2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid has a molecular weight of 612.69 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorocyclohexyl)-6-[[6-[2-[(4-fluorophenyl)methyl]-1,5-dihydropyrazole-4-carbonyl]-2-methyl-2,6-diazaspiro[3.4]octan-8-yl]methoxymethyl]benzoic acid is sourced from PubChem (CID 170757181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).