2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-spiro[3.5]non-7-en-7-ylbenzoic acid

C40H44F4N4O5 — CID 170757463

IUPAC2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-spiro[3.5]non-7-en-7-ylbenzoic acid
SMILESCC(C)(C(=O)N1CC2(CN(C(=O)c3cnn(Cc4ccc(F)cc4)c3)C[C@H]2COCc2cccc(C3=CCC4(CCC4)CC3)c2C(=O)O)C1)C(F)(F)F
InChIInChI=1S/C40H44F4N4O5/c1-37(2,40(42,43)44)36(52)47-24-39(25-47)23-46(34(49)29-17-45-48(19-29)18-26-7-9-31(41)10-8-26)20-30(39)22-53-21-28-5-3-6-32(33(28)35(50)51)27-11-15-38(16-12-27)13-4-14-38/h3,5-11,17,19,30H,4,12-16,18,20-25H2,1-2H3,(H,50,51)/t30-/m0/s1
InChIKeyOMGNCCTUIFQJFH-PMERELPUSA-N
MW736.81 g/mol
LogP7.21
Rot. Bonds10

About 2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-spiro[3.5]non-7-en-7-ylbenzoic acid

2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-spiro[3.5]non-7-en-7-ylbenzoic acid (PubChem CID 170757463) has the molecular formula C40H44F4N4O5 and a molecular weight of 736.81 g/mol. Its IUPAC name is 2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-spiro[3.5]non-7-en-7-ylbenzoic acid.

Molecular Properties

Compound Name2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-spiro[3.5]non-7-en-7-ylbenzoic acid
PubChem CID170757463
Molecular FormulaC40H44F4N4O5
Molecular Weight736.81 g/mol
Exact Mass736.32
IUPAC Name2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-spiro[3.5]non-7-en-7-ylbenzoic acid
SMILESCC(C)(C(=O)N1CC2(CN(C(=O)c3cnn(Cc4ccc(F)cc4)c3)C[C@H]2COCc2cccc(C3=CCC4(CCC4)CC3)c2C(=O)O)C1)C(F)(F)F
InChIInChI=1S/C40H44F4N4O5/c1-37(2,40(42,43)44)36(52)47-24-39(25-47)23-46(34(49)29-17-45-48(19-29)18-26-7-9-31(41)10-8-26)20-30(39)22-53-21-28-5-3-6-32(33(28)35(50)51)27-11-15-38(16-12-27)13-4-14-38/h3,5-11,17,19,30H,4,12-16,18,20-25H2,1-2H3,(H,50,51)/t30-/m0/s1
InChIKeyOMGNCCTUIFQJFH-PMERELPUSA-N
XLogP7.21
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.81
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-spiro[3.5]non-7-en-7-ylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-spiro[3.5]non-7-en-7-ylbenzoic acid?
The IUPAC name of 2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-spiro[3.5]non-7-en-7-ylbenzoic acid (CID 170757463) is 2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-spiro[3.5]non-7-en-7-ylbenzoic acid.
What is the SMILES notation for 2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-spiro[3.5]non-7-en-7-ylbenzoic acid?
The canonical SMILES for 2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-spiro[3.5]non-7-en-7-ylbenzoic acid is CC(C)(C(=O)N1CC2(CN(C(=O)c3cnn(Cc4ccc(F)cc4)c3)C[C@H]2COCc2cccc(C3=CCC4(CCC4)CC3)c2C(=O)O)C1)C(F)(F)F.
What is the InChIKey of 2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-spiro[3.5]non-7-en-7-ylbenzoic acid?
The InChIKey is OMGNCCTUIFQJFH-PMERELPUSA-N. The full InChI is InChI=1S/C40H44F4N4O5/c1-37(2,40(42,43)44)36(52)47-24-39(25-47)23-46(34(49)29-17-45-48(19-29)18-26-7-9-31(41)10-8-26)20-30(39)22-53-21-28-5-3-6-32(33(28)35(50)51)27-11-15-38(16-12-27)13-4-14-38/h3,5-11,17,19,30H,4,12-16,18,20-25H2,1-2H3,(H,50,51)/t30-/m0/s1.
What are the key properties of 2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-spiro[3.5]non-7-en-7-ylbenzoic acid?
2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-spiro[3.5]non-7-en-7-ylbenzoic acid has a molecular weight of 736.81 g/mol, XLogP of 7.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S)-7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,7-diazaspiro[3.4]octan-5-yl]methoxymethyl]-6-spiro[3.5]non-7-en-7-ylbenzoic acid is sourced from PubChem (CID 170757463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).