tert-butyl 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-[4-[4-[2-[5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]indole-1-carbonyl]oxy-2-methylpropyl]pyrazol-1-yl]phenyl]piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate

C65H75F5N8O4 — CID 170287337

IUPACtert-butyl 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-[4-[4-[2-[5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]indole-1-carbonyl]oxy-2-methylpropyl]pyrazol-1-yl]phenyl]piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate
SMILESCc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C[C@@H]1CCN(CCC(F)F)C[C@H]1c1ccc(-n2cc(CC(C)(C)OC(=O)n3ccc4c(C[C@@H]5CCN(CC(F)(F)F)C[C@H]5c5ccc(-n6cccn6)cc5)c(C)cc(C)c43)cn2)cc1
InChIInChI=1S/C65H75F5N8O4/c1-41-31-43(3)59-52(21-29-75(59)61(79)81-63(5,6)7)54(41)33-48-19-26-73(28-23-58(66)67)38-56(48)46-13-17-51(18-14-46)78-37-45(36-72-78)35-64(8,9)82-62(80)76-30-22-53-55(42(2)32-44(4)60(53)76)34-49-20-27-74(40-65(68,69)70)39-57(49)47-11-15-50(16-12-47)77-25-10-24-71-77/h10-18,21-22,24-25,29-32,36-37,48-49,56-58H,19-20,23,26-28,33-35,38-40H2,1-9H3/t48-,49-,56-,57-/m0/s1
InChIKeyOIGCZNAOEHTBAY-HZDOTJKTSA-N
MW1127.36 g/mol
LogP14.50
Rot. Bonds15

About tert-butyl 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-[4-[4-[2-[5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]indole-1-carbonyl]oxy-2-methylpropyl]pyrazol-1-yl]phenyl]piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate

tert-butyl 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-[4-[4-[2-[5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]indole-1-carbonyl]oxy-2-methylpropyl]pyrazol-1-yl]phenyl]piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate (PubChem CID 170287337) has the molecular formula C65H75F5N8O4 and a molecular weight of 1127.36 g/mol. Its IUPAC name is tert-butyl 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-[4-[4-[2-[5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]indole-1-carbonyl]oxy-2-methylpropyl]pyrazol-1-yl]phenyl]piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-[4-[4-[2-[5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]indole-1-carbonyl]oxy-2-methylpropyl]pyrazol-1-yl]phenyl]piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate
PubChem CID170287337
Molecular FormulaC65H75F5N8O4
Molecular Weight1127.36 g/mol
Exact Mass1126.58
IUPAC Nametert-butyl 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-[4-[4-[2-[5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]indole-1-carbonyl]oxy-2-methylpropyl]pyrazol-1-yl]phenyl]piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate
SMILESCc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C[C@@H]1CCN(CCC(F)F)C[C@H]1c1ccc(-n2cc(CC(C)(C)OC(=O)n3ccc4c(C[C@@H]5CCN(CC(F)(F)F)C[C@H]5c5ccc(-n6cccn6)cc5)c(C)cc(C)c43)cn2)cc1
InChIInChI=1S/C65H75F5N8O4/c1-41-31-43(3)59-52(21-29-75(59)61(79)81-63(5,6)7)54(41)33-48-19-26-73(28-23-58(66)67)38-56(48)46-13-17-51(18-14-46)78-37-45(36-72-78)35-64(8,9)82-62(80)76-30-22-53-55(42(2)32-44(4)60(53)76)34-49-20-27-74(40-65(68,69)70)39-57(49)47-11-15-50(16-12-47)77-25-10-24-71-77/h10-18,21-22,24-25,29-32,36-37,48-49,56-58H,19-20,23,26-28,33-35,38-40H2,1-9H3/t48-,49-,56-,57-/m0/s1
InChIKeyOIGCZNAOEHTBAY-HZDOTJKTSA-N
XLogP14.50
TPSA104.58 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.36
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-[4-[4-[2-[5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]indole-1-carbonyl]oxy-2-methylpropyl]pyrazol-1-yl]phenyl]piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-[4-[4-[2-[5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]indole-1-carbonyl]oxy-2-methylpropyl]pyrazol-1-yl]phenyl]piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-[4-[4-[2-[5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]indole-1-carbonyl]oxy-2-methylpropyl]pyrazol-1-yl]phenyl]piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate (CID 170287337) is tert-butyl 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-[4-[4-[2-[5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]indole-1-carbonyl]oxy-2-methylpropyl]pyrazol-1-yl]phenyl]piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-[4-[4-[2-[5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]indole-1-carbonyl]oxy-2-methylpropyl]pyrazol-1-yl]phenyl]piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-[4-[4-[2-[5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]indole-1-carbonyl]oxy-2-methylpropyl]pyrazol-1-yl]phenyl]piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate is Cc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C[C@@H]1CCN(CCC(F)F)C[C@H]1c1ccc(-n2cc(CC(C)(C)OC(=O)n3ccc4c(C[C@@H]5CCN(CC(F)(F)F)C[C@H]5c5ccc(-n6cccn6)cc5)c(C)cc(C)c43)cn2)cc1.
What is the InChIKey of tert-butyl 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-[4-[4-[2-[5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]indole-1-carbonyl]oxy-2-methylpropyl]pyrazol-1-yl]phenyl]piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate?
The InChIKey is OIGCZNAOEHTBAY-HZDOTJKTSA-N. The full InChI is InChI=1S/C65H75F5N8O4/c1-41-31-43(3)59-52(21-29-75(59)61(79)81-63(5,6)7)54(41)33-48-19-26-73(28-23-58(66)67)38-56(48)46-13-17-51(18-14-46)78-37-45(36-72-78)35-64(8,9)82-62(80)76-30-22-53-55(42(2)32-44(4)60(53)76)34-49-20-27-74(40-65(68,69)70)39-57(49)47-11-15-50(16-12-47)77-25-10-24-71-77/h10-18,21-22,24-25,29-32,36-37,48-49,56-58H,19-20,23,26-28,33-35,38-40H2,1-9H3/t48-,49-,56-,57-/m0/s1.
What are the key properties of tert-butyl 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-[4-[4-[2-[5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]indole-1-carbonyl]oxy-2-methylpropyl]pyrazol-1-yl]phenyl]piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate?
tert-butyl 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-[4-[4-[2-[5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]indole-1-carbonyl]oxy-2-methylpropyl]pyrazol-1-yl]phenyl]piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate has a molecular weight of 1127.36 g/mol, XLogP of 14.50, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-[4-[4-[2-[5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]indole-1-carbonyl]oxy-2-methylpropyl]pyrazol-1-yl]phenyl]piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate is sourced from PubChem (CID 170287337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).