tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate

C31H41F3N6O6 — CID 146011868

IUPACtert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
SMILESCc1cc(NC2NN([C@]3(CC#N)CC[C@@H](C(=O)OC(C)(C)C)OC3)C3CCNC(=O)C23)ccc1C(=O)N1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C31H41F3N6O6/c1-18-15-19(5-6-20(18)26(42)39-14-11-30(44,16-39)31(32,33)34)37-24-23-21(8-13-36-25(23)41)40(38-24)29(10-12-35)9-7-22(45-17-29)27(43)46-28(2,3)4/h5-6,15,21-24,37-38,44H,7-11,13-14,16-17H2,1-4H3,(H,36,41)/t21?,22-,23?,24?,29-,30?/m0/s1
InChIKeyPSBUZFBTMQSZFW-XPVBJHJNSA-N
MW650.70 g/mol
LogP2.37
Rot. Bonds6

About tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate

tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate (PubChem CID 146011868) has the molecular formula C31H41F3N6O6 and a molecular weight of 650.70 g/mol. Its IUPAC name is tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
PubChem CID146011868
Molecular FormulaC31H41F3N6O6
Molecular Weight650.70 g/mol
Exact Mass650.30
IUPAC Nametert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
SMILESCc1cc(NC2NN([C@]3(CC#N)CC[C@@H](C(=O)OC(C)(C)C)OC3)C3CCNC(=O)C23)ccc1C(=O)N1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C31H41F3N6O6/c1-18-15-19(5-6-20(18)26(42)39-14-11-30(44,16-39)31(32,33)34)37-24-23-21(8-13-36-25(23)41)40(38-24)29(10-12-35)9-7-22(45-17-29)27(43)46-28(2,3)4/h5-6,15,21-24,37-38,44H,7-11,13-14,16-17H2,1-4H3,(H,36,41)/t21?,22-,23?,24?,29-,30?/m0/s1
InChIKeyPSBUZFBTMQSZFW-XPVBJHJNSA-N
XLogP2.37
TPSA156.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.70
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate (CID 146011868) is tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate is Cc1cc(NC2NN([C@]3(CC#N)CC[C@@H](C(=O)OC(C)(C)C)OC3)C3CCNC(=O)C23)ccc1C(=O)N1CCC(O)(C(F)(F)F)C1.
What is the InChIKey of tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?
The InChIKey is PSBUZFBTMQSZFW-XPVBJHJNSA-N. The full InChI is InChI=1S/C31H41F3N6O6/c1-18-15-19(5-6-20(18)26(42)39-14-11-30(44,16-39)31(32,33)34)37-24-23-21(8-13-36-25(23)41)40(38-24)29(10-12-35)9-7-22(45-17-29)27(43)46-28(2,3)4/h5-6,15,21-24,37-38,44H,7-11,13-14,16-17H2,1-4H3,(H,36,41)/t21?,22-,23?,24?,29-,30?/m0/s1.
What are the key properties of tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?
tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate has a molecular weight of 650.70 g/mol, XLogP of 2.37, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate is sourced from PubChem (CID 146011868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).