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

C34H37F3N8O4 — CID 146191255

IUPAC(3S)-8-[6-[1-[4-[4-(acetamidomethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-aminopyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)NCc1ccc(-c2ccc(C(Oc3cc(N4CCC5(CC4)CN[C@H](C(=O)O)C5)nc(N)n3)C(F)(F)F)c(-n3ccc(C)n3)c2)cc1
InChIInChI=1S/C34H37F3N8O4/c1-20-9-12-45(43-20)27-15-24(23-5-3-22(4-6-23)18-39-21(2)46)7-8-25(27)30(34(35,36)37)49-29-16-28(41-32(38)42-29)44-13-10-33(11-14-44)17-26(31(47)48)40-19-33/h3-9,12,15-16,26,30,40H,10-11,13-14,17-19H2,1-2H3,(H,39,46)(H,47,48)(H2,38,41,42)/t26-,30?/m0/s1
InChIKeyLJCTYYXEGOPFGG-PKMDPOOCSA-N
MW678.72 g/mol
LogP4.57
Rot. Bonds9

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

(3S)-8-[6-[1-[4-[4-(acetamidomethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-aminopyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 146191255) has the molecular formula C34H37F3N8O4 and a molecular weight of 678.72 g/mol. Its IUPAC name is (3S)-8-[6-[1-[4-[4-(acetamidomethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-aminopyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-[6-[1-[4-[4-(acetamidomethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-aminopyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID146191255
Molecular FormulaC34H37F3N8O4
Molecular Weight678.72 g/mol
Exact Mass678.29
IUPAC Name(3S)-8-[6-[1-[4-[4-(acetamidomethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-aminopyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)NCc1ccc(-c2ccc(C(Oc3cc(N4CCC5(CC4)CN[C@H](C(=O)O)C5)nc(N)n3)C(F)(F)F)c(-n3ccc(C)n3)c2)cc1
InChIInChI=1S/C34H37F3N8O4/c1-20-9-12-45(43-20)27-15-24(23-5-3-22(4-6-23)18-39-21(2)46)7-8-25(27)30(34(35,36)37)49-29-16-28(41-32(38)42-29)44-13-10-33(11-14-44)17-26(31(47)48)40-19-33/h3-9,12,15-16,26,30,40H,10-11,13-14,17-19H2,1-2H3,(H,39,46)(H,47,48)(H2,38,41,42)/t26-,30?/m0/s1
InChIKeyLJCTYYXEGOPFGG-PKMDPOOCSA-N
XLogP4.57
TPSA160.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.72
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3S)-8-[6-[1-[4-[4-(acetamidomethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-aminopyrimidin-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-[4-(acetamidomethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-aminopyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-[6-[1-[4-[4-(acetamidomethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-aminopyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 146191255) is (3S)-8-[6-[1-[4-[4-(acetamidomethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-aminopyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-[6-[1-[4-[4-(acetamidomethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-aminopyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-[6-[1-[4-[4-(acetamidomethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-aminopyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CC(=O)NCc1ccc(-c2ccc(C(Oc3cc(N4CCC5(CC4)CN[C@H](C(=O)O)C5)nc(N)n3)C(F)(F)F)c(-n3ccc(C)n3)c2)cc1.
What is the InChIKey of (3S)-8-[6-[1-[4-[4-(acetamidomethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-aminopyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is LJCTYYXEGOPFGG-PKMDPOOCSA-N. The full InChI is InChI=1S/C34H37F3N8O4/c1-20-9-12-45(43-20)27-15-24(23-5-3-22(4-6-23)18-39-21(2)46)7-8-25(27)30(34(35,36)37)49-29-16-28(41-32(38)42-29)44-13-10-33(11-14-44)17-26(31(47)48)40-19-33/h3-9,12,15-16,26,30,40H,10-11,13-14,17-19H2,1-2H3,(H,39,46)(H,47,48)(H2,38,41,42)/t26-,30?/m0/s1.
What are the key properties of (3S)-8-[6-[1-[4-[4-(acetamidomethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-aminopyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-[6-[1-[4-[4-(acetamidomethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-aminopyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 678.72 g/mol, XLogP of 4.57, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-[6-[1-[4-[4-(acetamidomethyl)phenyl]-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-aminopyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 146191255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).