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

C27H36F3N5O6 — CID 170758996

IUPAC(5S)-7-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cc(C(=O)N3C[C@@H](C(=O)O)C4(C3)CN(C(=O)C3(C(F)(F)F)CC3)C4)cn2)CC1
InChIInChI=1S/C27H36F3N5O6/c1-24(2,3)41-23(40)32-8-4-17(5-9-32)11-35-12-18(10-31-35)20(36)33-13-19(21(37)38)25(14-33)15-34(16-25)22(39)26(6-7-26)27(28,29)30/h10,12,17,19H,4-9,11,13-16H2,1-3H3,(H,37,38)/t19-/m0/s1
InChIKeyDHAOQSISLVZLOU-IBGZPJMESA-N
MW583.61 g/mol
LogP2.86
Rot. Bonds5

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

(5S)-7-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid (PubChem CID 170758996) has the molecular formula C27H36F3N5O6 and a molecular weight of 583.61 g/mol. Its IUPAC name is (5S)-7-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid.

Molecular Properties

Compound Name(5S)-7-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
PubChem CID170758996
Molecular FormulaC27H36F3N5O6
Molecular Weight583.61 g/mol
Exact Mass583.26
IUPAC Name(5S)-7-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cc(C(=O)N3C[C@@H](C(=O)O)C4(C3)CN(C(=O)C3(C(F)(F)F)CC3)C4)cn2)CC1
InChIInChI=1S/C27H36F3N5O6/c1-24(2,3)41-23(40)32-8-4-17(5-9-32)11-35-12-18(10-31-35)20(36)33-13-19(21(37)38)25(14-33)15-34(16-25)22(39)26(6-7-26)27(28,29)30/h10,12,17,19H,4-9,11,13-16H2,1-3H3,(H,37,38)/t19-/m0/s1
InChIKeyDHAOQSISLVZLOU-IBGZPJMESA-N
XLogP2.86
TPSA125.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.61
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-7-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]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-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid?
The IUPAC name of (5S)-7-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid (CID 170758996) is (5S)-7-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]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-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid?
The canonical SMILES for (5S)-7-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid is CC(C)(C)OC(=O)N1CCC(Cn2cc(C(=O)N3C[C@@H](C(=O)O)C4(C3)CN(C(=O)C3(C(F)(F)F)CC3)C4)cn2)CC1.
What is the InChIKey of (5S)-7-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid?
The InChIKey is DHAOQSISLVZLOU-IBGZPJMESA-N. The full InChI is InChI=1S/C27H36F3N5O6/c1-24(2,3)41-23(40)32-8-4-17(5-9-32)11-35-12-18(10-31-35)20(36)33-13-19(21(37)38)25(14-33)15-34(16-25)22(39)26(6-7-26)27(28,29)30/h10,12,17,19H,4-9,11,13-16H2,1-3H3,(H,37,38)/t19-/m0/s1.
What are the key properties of (5S)-7-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid?
(5S)-7-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid has a molecular weight of 583.61 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid is sourced from PubChem (CID 170758996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).