(3S)-8-[6-[1-[4-(2,4-dimethoxyphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C34H37F3N6O5 — CID 146191252

IUPAC(3S)-8-[6-[1-[4-(2,4-dimethoxyphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCOc1ccc(-c2ccc(C(Oc3cc(N4CCC5(CC4)CN[C@H](C(=O)O)C5)nc(C)n3)C(F)(F)F)c(-n3ccc(C)n3)c2)c(OC)c1
InChIInChI=1S/C34H37F3N6O5/c1-20-9-12-43(41-20)27-15-22(24-8-6-23(46-3)16-28(24)47-4)5-7-25(27)31(34(35,36)37)48-30-17-29(39-21(2)40-30)42-13-10-33(11-14-42)18-26(32(44)45)38-19-33/h5-9,12,15-17,26,31,38H,10-11,13-14,18-19H2,1-4H3,(H,44,45)/t26-,31?/m0/s1
InChIKeyKKTDABSADSVMKA-PAMMARIWSA-N
MW666.70 g/mol
LogP5.68
Rot. Bonds9

About (3S)-8-[6-[1-[4-(2,4-dimethoxyphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-8-[6-[1-[4-(2,4-dimethoxyphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 146191252) has the molecular formula C34H37F3N6O5 and a molecular weight of 666.70 g/mol. Its IUPAC name is (3S)-8-[6-[1-[4-(2,4-dimethoxyphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-[6-[1-[4-(2,4-dimethoxyphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID146191252
Molecular FormulaC34H37F3N6O5
Molecular Weight666.70 g/mol
Exact Mass666.28
IUPAC Name(3S)-8-[6-[1-[4-(2,4-dimethoxyphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCOc1ccc(-c2ccc(C(Oc3cc(N4CCC5(CC4)CN[C@H](C(=O)O)C5)nc(C)n3)C(F)(F)F)c(-n3ccc(C)n3)c2)c(OC)c1
InChIInChI=1S/C34H37F3N6O5/c1-20-9-12-43(41-20)27-15-22(24-8-6-23(46-3)16-28(24)47-4)5-7-25(27)31(34(35,36)37)48-30-17-29(39-21(2)40-30)42-13-10-33(11-14-42)18-26(32(44)45)38-19-33/h5-9,12,15-17,26,31,38H,10-11,13-14,18-19H2,1-4H3,(H,44,45)/t26-,31?/m0/s1
InChIKeyKKTDABSADSVMKA-PAMMARIWSA-N
XLogP5.68
TPSA123.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.70
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-8-[6-[1-[4-(2,4-dimethoxyphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-[6-[1-[4-(2,4-dimethoxyphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 146191252) is (3S)-8-[6-[1-[4-(2,4-dimethoxyphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-[6-[1-[4-(2,4-dimethoxyphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-[6-[1-[4-(2,4-dimethoxyphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is COc1ccc(-c2ccc(C(Oc3cc(N4CCC5(CC4)CN[C@H](C(=O)O)C5)nc(C)n3)C(F)(F)F)c(-n3ccc(C)n3)c2)c(OC)c1.
What is the InChIKey of (3S)-8-[6-[1-[4-(2,4-dimethoxyphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is KKTDABSADSVMKA-PAMMARIWSA-N. The full InChI is InChI=1S/C34H37F3N6O5/c1-20-9-12-43(41-20)27-15-22(24-8-6-23(46-3)16-28(24)47-4)5-7-25(27)31(34(35,36)37)48-30-17-29(39-21(2)40-30)42-13-10-33(11-14-42)18-26(32(44)45)38-19-33/h5-9,12,15-17,26,31,38H,10-11,13-14,18-19H2,1-4H3,(H,44,45)/t26-,31?/m0/s1.
What are the key properties of (3S)-8-[6-[1-[4-(2,4-dimethoxyphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-[6-[1-[4-(2,4-dimethoxyphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 666.70 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-[6-[1-[4-(2,4-dimethoxyphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 146191252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).