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

C35H37F3N6O5 — CID 146191271

IUPAC(3S)-8-[6-[1-[4-(4-ethoxycarbonylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCOC(=O)c1ccc(-c2ccc(C(Oc3cc(N4CCC5(CC4)CN[C@H](C(=O)O)C5)nc(C)n3)C(F)(F)F)c(-n3ccc(C)n3)c2)cc1
InChIInChI=1S/C35H37F3N6O5/c1-4-48-33(47)24-7-5-23(6-8-24)25-9-10-26(28(17-25)44-14-11-21(2)42-44)31(35(36,37)38)49-30-18-29(40-22(3)41-30)43-15-12-34(13-16-43)19-27(32(45)46)39-20-34/h5-11,14,17-18,27,31,39H,4,12-13,15-16,19-20H2,1-3H3,(H,45,46)/t27-,31?/m0/s1
InChIKeySPWOCQHQPYROPJ-LMUZMDBKSA-N
MW678.71 g/mol
LogP5.84
Rot. Bonds9

About (3S)-8-[6-[1-[4-(4-ethoxycarbonylphenyl)-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-(4-ethoxycarbonylphenyl)-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 146191271) has the molecular formula C35H37F3N6O5 and a molecular weight of 678.71 g/mol. Its IUPAC name is (3S)-8-[6-[1-[4-(4-ethoxycarbonylphenyl)-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-(4-ethoxycarbonylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID146191271
Molecular FormulaC35H37F3N6O5
Molecular Weight678.71 g/mol
Exact Mass678.28
IUPAC Name(3S)-8-[6-[1-[4-(4-ethoxycarbonylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCOC(=O)c1ccc(-c2ccc(C(Oc3cc(N4CCC5(CC4)CN[C@H](C(=O)O)C5)nc(C)n3)C(F)(F)F)c(-n3ccc(C)n3)c2)cc1
InChIInChI=1S/C35H37F3N6O5/c1-4-48-33(47)24-7-5-23(6-8-24)25-9-10-26(28(17-25)44-14-11-21(2)42-44)31(35(36,37)38)49-30-18-29(40-22(3)41-30)43-15-12-34(13-16-43)19-27(32(45)46)39-20-34/h5-11,14,17-18,27,31,39H,4,12-13,15-16,19-20H2,1-3H3,(H,45,46)/t27-,31?/m0/s1
InChIKeySPWOCQHQPYROPJ-LMUZMDBKSA-N
XLogP5.84
TPSA131.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.71
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S)-8-[6-[1-[4-(4-ethoxycarbonylphenyl)-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-(4-ethoxycarbonylphenyl)-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-(4-ethoxycarbonylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 146191271) is (3S)-8-[6-[1-[4-(4-ethoxycarbonylphenyl)-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-(4-ethoxycarbonylphenyl)-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-(4-ethoxycarbonylphenyl)-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]-2-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCOC(=O)c1ccc(-c2ccc(C(Oc3cc(N4CCC5(CC4)CN[C@H](C(=O)O)C5)nc(C)n3)C(F)(F)F)c(-n3ccc(C)n3)c2)cc1.
What is the InChIKey of (3S)-8-[6-[1-[4-(4-ethoxycarbonylphenyl)-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 SPWOCQHQPYROPJ-LMUZMDBKSA-N. The full InChI is InChI=1S/C35H37F3N6O5/c1-4-48-33(47)24-7-5-23(6-8-24)25-9-10-26(28(17-25)44-14-11-21(2)42-44)31(35(36,37)38)49-30-18-29(40-22(3)41-30)43-15-12-34(13-16-43)19-27(32(45)46)39-20-34/h5-11,14,17-18,27,31,39H,4,12-13,15-16,19-20H2,1-3H3,(H,45,46)/t27-,31?/m0/s1.
What are the key properties of (3S)-8-[6-[1-[4-(4-ethoxycarbonylphenyl)-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-(4-ethoxycarbonylphenyl)-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 678.71 g/mol, XLogP of 5.84, 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-(4-ethoxycarbonylphenyl)-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 146191271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).