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

C67H83F5N8O4 — CID 169209671

IUPACtert-butyl 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]indole-1-carboxylate;ethane
SMILESCC.Cc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C[C@@H]1CCN(CC(F)(F)F)C[C@H]1c1ccc(-n2cccn2)cc1.Cc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C[C@@H]1CCN(CCC(F)F)C[C@H]1c1ccc(-n2cccn2)cc1
InChIInChI=1S/C33H40F2N4O2.C32H37F3N4O2.C2H6/c1-22-19-23(2)31-27(12-18-38(31)32(40)41-33(3,4)5)28(22)20-25-11-16-37(17-13-30(34)35)21-29(25)24-7-9-26(10-8-24)39-15-6-14-36-39;1-21-17-22(2)29-26(12-16-38(29)30(40)41-31(3,4)5)27(21)18-24-11-15-37(20-32(33,34)35)19-28(24)23-7-9-25(10-8-23)39-14-6-13-36-39;1-2/h6-10,12,14-15,18-19,25,29-30H,11,13,16-17,20-21H2,1-5H3;6-10,12-14,16-17,24,28H,11,15,18-20H2,1-5H3;1-2H3/t25-,29-;24-,28-;/m00./s1
InChIKeyNCZWVWCFVNLRSZ-TZWGHHTFSA-N
MW1159.44 g/mol
LogP15.99
Rot. Bonds12

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

tert-butyl 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]indole-1-carboxylate;ethane (PubChem CID 169209671) has the molecular formula C67H83F5N8O4 and a molecular weight of 1159.44 g/mol. Its IUPAC name is tert-butyl 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]indole-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]indole-1-carboxylate;ethane
PubChem CID169209671
Molecular FormulaC67H83F5N8O4
Molecular Weight1159.44 g/mol
Exact Mass1158.65
IUPAC Nametert-butyl 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]indole-1-carboxylate;ethane
SMILESCC.Cc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C[C@@H]1CCN(CC(F)(F)F)C[C@H]1c1ccc(-n2cccn2)cc1.Cc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C[C@@H]1CCN(CCC(F)F)C[C@H]1c1ccc(-n2cccn2)cc1
InChIInChI=1S/C33H40F2N4O2.C32H37F3N4O2.C2H6/c1-22-19-23(2)31-27(12-18-38(31)32(40)41-33(3,4)5)28(22)20-25-11-16-37(17-13-30(34)35)21-29(25)24-7-9-26(10-8-24)39-15-6-14-36-39;1-21-17-22(2)29-26(12-16-38(29)30(40)41-31(3,4)5)27(21)18-24-11-15-37(20-32(33,34)35)19-28(24)23-7-9-25(10-8-23)39-14-6-13-36-39;1-2/h6-10,12,14-15,18-19,25,29-30H,11,13,16-17,20-21H2,1-5H3;6-10,12-14,16-17,24,28H,11,15,18-20H2,1-5H3;1-2H3/t25-,29-;24-,28-;/m00./s1
InChIKeyNCZWVWCFVNLRSZ-TZWGHHTFSA-N
XLogP15.99
TPSA104.58 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001159.44
LogP ≤ 515.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

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Related Compounds

Tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-4-yl)indol-3-yl]piperidine-1-carboxylate
CID 10885233
Tert-butyl 4-[1-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate
CID 10961750
Tert-butyl 4-[1-(4-fluorophenyl)-5-(2-methylpyrazol-3-yl)indol-3-yl]piperidine-1-carboxylate
CID 11091965
(1,1-Difluoro-2-methylpropan-2-yl) 4-[5-(2-methylpyridin-3-yl)indazol-1-yl]piperidine-1-carboxylate
CID 68022025
Tert-butyl 5-[5-[(4-fluorophenyl)-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-pyridinyl]indazole-1-carboxylate
CID 68749682
Tert-butyl 4-[amino-[1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinolin-3-yl]methyl]piperidine-1-carboxylate
CID 69255930
3-[[1-(tert-Butoxycarbonyl)piperidin-4-yl]aminomethyl]-1-(4-fluorophenyl)-5-phenylpyrazolo[3,4-f]isoquinoline
CID 69255932
5-[4-(tert-Butoxycarbonyl)piperazin-1-yl]-1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinoline
CID 69256412
4-[[2,6-Difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-8-[[4-[3,5-difluoro-4-[(3-oxopyrido[3,4-b]pyrazin-4-yl)methyl]phenyl]indazol-2-yl]methyl]pyrido[3,4-b]pyrazin-3-one
CID 123422291
Tert-butyl 6-cyano-5-[2-fluoro-6-methyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-3-(6-fluoro-3-pyridinyl)indazole-1-carboxylate
CID 137545000
iodomethyl 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
CID 139533114
Tert-butyl 5-[2-fluoro-6-methyl-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-3-(6-fluoro-3-pyridinyl)-6-isocyanoindazole-1-carboxylate
CID 141645055

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]indole-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]indole-1-carboxylate;ethane (CID 169209671) is tert-butyl 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]indole-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]indole-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]indole-1-carboxylate;ethane is CC.Cc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C[C@@H]1CCN(CC(F)(F)F)C[C@H]1c1ccc(-n2cccn2)cc1.Cc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C[C@@H]1CCN(CCC(F)F)C[C@H]1c1ccc(-n2cccn2)cc1.
What is the InChIKey of tert-butyl 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]indole-1-carboxylate;ethane?
The InChIKey is NCZWVWCFVNLRSZ-TZWGHHTFSA-N. The full InChI is InChI=1S/C33H40F2N4O2.C32H37F3N4O2.C2H6/c1-22-19-23(2)31-27(12-18-38(31)32(40)41-33(3,4)5)28(22)20-25-11-16-37(17-13-30(34)35)21-29(25)24-7-9-26(10-8-24)39-15-6-14-36-39;1-21-17-22(2)29-26(12-16-38(29)30(40)41-31(3,4)5)27(21)18-24-11-15-37(20-32(33,34)35)19-28(24)23-7-9-25(10-8-23)39-14-6-13-36-39;1-2/h6-10,12,14-15,18-19,25,29-30H,11,13,16-17,20-21H2,1-5H3;6-10,12-14,16-17,24,28H,11,15,18-20H2,1-5H3;1-2H3/t25-,29-;24-,28-;/m00./s1.
What are the key properties of tert-butyl 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]indole-1-carboxylate;ethane?
tert-butyl 4-[[(3R,4R)-1-(3,3-difluoropropyl)-3-(4-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]indole-1-carboxylate;ethane has a molecular weight of 1159.44 g/mol, XLogP of 15.99, 12 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-pyrazol-1-ylphenyl)piperidin-4-yl]methyl]-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-4-[[(3R,4R)-3-(4-pyrazol-1-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]indole-1-carboxylate;ethane is sourced from PubChem (CID 169209671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).