(5S)-7-[1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid

C28H31F3N4O6 — CID 170758513

IUPAC(5S)-7-[1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccccc1Cn1cc(C(=O)N2C[C@@H](C(=O)O)C3(C2)CN(C(=O)C2(C(F)(F)F)CC2)C3)cn1
InChIInChI=1S/C28H31F3N4O6/c1-25(2,3)41-23(39)19-7-5-4-6-17(19)11-35-12-18(10-32-35)21(36)33-13-20(22(37)38)26(14-33)15-34(16-26)24(40)27(8-9-27)28(29,30)31/h4-7,10,12,20H,8-9,11,13-16H2,1-3H3,(H,37,38)/t20-/m0/s1
InChIKeyHOCUPDVTPXVPQB-FQEVSTJZSA-N
MW576.57 g/mol
LogP3.21
Rot. Bonds6

About (5S)-7-[1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid

(5S)-7-[1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid (PubChem CID 170758513) has the molecular formula C28H31F3N4O6 and a molecular weight of 576.57 g/mol. Its IUPAC name is (5S)-7-[1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid.

Molecular Properties

Compound Name(5S)-7-[1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
PubChem CID170758513
Molecular FormulaC28H31F3N4O6
Molecular Weight576.57 g/mol
Exact Mass576.22
IUPAC Name(5S)-7-[1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccccc1Cn1cc(C(=O)N2C[C@@H](C(=O)O)C3(C2)CN(C(=O)C2(C(F)(F)F)CC2)C3)cn1
InChIInChI=1S/C28H31F3N4O6/c1-25(2,3)41-23(39)19-7-5-4-6-17(19)11-35-12-18(10-32-35)21(36)33-13-20(22(37)38)26(14-33)15-34(16-26)24(40)27(8-9-27)28(29,30)31/h4-7,10,12,20H,8-9,11,13-16H2,1-3H3,(H,37,38)/t20-/m0/s1
InChIKeyHOCUPDVTPXVPQB-FQEVSTJZSA-N
XLogP3.21
TPSA122.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.57
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-7-[1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-[1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid?
The IUPAC name of (5S)-7-[1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid (CID 170758513) is (5S)-7-[1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid.
What is the SMILES notation for (5S)-7-[1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid?
The canonical SMILES for (5S)-7-[1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid is CC(C)(C)OC(=O)c1ccccc1Cn1cc(C(=O)N2C[C@@H](C(=O)O)C3(C2)CN(C(=O)C2(C(F)(F)F)CC2)C3)cn1.
What is the InChIKey of (5S)-7-[1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid?
The InChIKey is HOCUPDVTPXVPQB-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H31F3N4O6/c1-25(2,3)41-23(39)19-7-5-4-6-17(19)11-35-12-18(10-32-35)21(36)33-13-20(22(37)38)26(14-33)15-34(16-26)24(40)27(8-9-27)28(29,30)31/h4-7,10,12,20H,8-9,11,13-16H2,1-3H3,(H,37,38)/t20-/m0/s1.
What are the key properties of (5S)-7-[1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid?
(5S)-7-[1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid has a molecular weight of 576.57 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid is sourced from PubChem (CID 170758513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).