[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate

C42H44F7N5O4S — CID 139533183

IUPAC[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3OC(=O)[C@@H](CS)NC(=O)OC(C)(C)C)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
InChIInChI=1S/C42H44F7N5O4S/c1-8-23-11-10-12-24(9-2)33(23)54-34(27-15-16-31(43)35-28(27)17-18-53(35)58-37(55)32(22-59)50-38(56)57-39(3,4)5)29-21-52(40(6,7)36(29)51-54)20-25-13-14-26(41(44,45)46)19-30(25)42(47,48)49/h10-19,32,59H,8-9,20-22H2,1-7H3,(H,50,56)/t32-/m1/s1
InChIKeySAMKNZRTEIMEFM-JGCGQSQUSA-N
MW847.90 g/mol
LogP9.82
Rot. Bonds10

About [4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate

[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate (PubChem CID 139533183) has the molecular formula C42H44F7N5O4S and a molecular weight of 847.90 g/mol. Its IUPAC name is [4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate.

Molecular Properties

Compound Name[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
PubChem CID139533183
Molecular FormulaC42H44F7N5O4S
Molecular Weight847.90 g/mol
Exact Mass847.30
IUPAC Name[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3OC(=O)[C@@H](CS)NC(=O)OC(C)(C)C)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
InChIInChI=1S/C42H44F7N5O4S/c1-8-23-11-10-12-24(9-2)33(23)54-34(27-15-16-31(43)35-28(27)17-18-53(35)58-37(55)32(22-59)50-38(56)57-39(3,4)5)29-21-52(40(6,7)36(29)51-54)20-25-13-14-26(41(44,45)46)19-30(25)42(47,48)49/h10-19,32,59H,8-9,20-22H2,1-7H3,(H,50,56)/t32-/m1/s1
InChIKeySAMKNZRTEIMEFM-JGCGQSQUSA-N
XLogP9.82
TPSA90.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.90
LogP ≤ 59.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate?
The IUPAC name of [4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate (CID 139533183) is [4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate.
What is the SMILES notation for [4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate?
The canonical SMILES for [4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3OC(=O)[C@@H](CS)NC(=O)OC(C)(C)C)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C.
What is the InChIKey of [4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate?
The InChIKey is SAMKNZRTEIMEFM-JGCGQSQUSA-N. The full InChI is InChI=1S/C42H44F7N5O4S/c1-8-23-11-10-12-24(9-2)33(23)54-34(27-15-16-31(43)35-28(27)17-18-53(35)58-37(55)32(22-59)50-38(56)57-39(3,4)5)29-21-52(40(6,7)36(29)51-54)20-25-13-14-26(41(44,45)46)19-30(25)42(47,48)49/h10-19,32,59H,8-9,20-22H2,1-7H3,(H,50,56)/t32-/m1/s1.
What are the key properties of [4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate?
[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate has a molecular weight of 847.90 g/mol, XLogP of 9.82, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate is sourced from PubChem (CID 139533183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).