8-[6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C34H34ClF3N6O7S — CID 135323572

IUPAC8-[6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1ccn(-c2cc(Cl)ccc2C(Oc2cc(N3CCC4(CC3)CC(C(=O)O)N(C(=O)OCc3ccccc3)C4)nc(S(C)(=O)=O)n2)C(F)(F)F)n1
InChIInChI=1S/C34H34ClF3N6O7S/c1-21-10-13-44(41-21)25-16-23(35)8-9-24(25)29(34(36,37)38)51-28-17-27(39-31(40-28)52(2,48)49)42-14-11-33(12-15-42)18-26(30(45)46)43(20-33)32(47)50-19-22-6-4-3-5-7-22/h3-10,13,16-17,26,29H,11-12,14-15,18-20H2,1-2H3,(H,45,46)
InChIKeyKEMBTZOCVMDGNG-UHFFFAOYSA-N
MW763.20 g/mol
LogP5.79
Rot. Bonds9

About 8-[6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

8-[6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 135323572) has the molecular formula C34H34ClF3N6O7S and a molecular weight of 763.20 g/mol. Its IUPAC name is 8-[6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-[6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID135323572
Molecular FormulaC34H34ClF3N6O7S
Molecular Weight763.20 g/mol
Exact Mass762.19
IUPAC Name8-[6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1ccn(-c2cc(Cl)ccc2C(Oc2cc(N3CCC4(CC3)CC(C(=O)O)N(C(=O)OCc3ccccc3)C4)nc(S(C)(=O)=O)n2)C(F)(F)F)n1
InChIInChI=1S/C34H34ClF3N6O7S/c1-21-10-13-44(41-21)25-16-23(35)8-9-24(25)29(34(36,37)38)51-28-17-27(39-31(40-28)52(2,48)49)42-14-11-33(12-15-42)18-26(30(45)46)43(20-33)32(47)50-19-22-6-4-3-5-7-22/h3-10,13,16-17,26,29H,11-12,14-15,18-20H2,1-2H3,(H,45,46)
InChIKeyKEMBTZOCVMDGNG-UHFFFAOYSA-N
XLogP5.79
TPSA157.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.20
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 8-[6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-[6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 135323572) is 8-[6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-[6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-[6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Cc1ccn(-c2cc(Cl)ccc2C(Oc2cc(N3CCC4(CC3)CC(C(=O)O)N(C(=O)OCc3ccccc3)C4)nc(S(C)(=O)=O)n2)C(F)(F)F)n1.
What is the InChIKey of 8-[6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is KEMBTZOCVMDGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClF3N6O7S/c1-21-10-13-44(41-21)25-16-23(35)8-9-24(25)29(34(36,37)38)51-28-17-27(39-31(40-28)52(2,48)49)42-14-11-33(12-15-42)18-26(30(45)46)43(20-33)32(47)50-19-22-6-4-3-5-7-22/h3-10,13,16-17,26,29H,11-12,14-15,18-20H2,1-2H3,(H,45,46).
What are the key properties of 8-[6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-[6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 763.20 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-[1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylsulfonylpyrimidin-4-yl]-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 135323572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).