tert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine

C80H99F4N15O2 — CID 158071175

IUPACtert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine
SMILESCC(C)(C)OC(=O)N1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1.Cn1ncnc1CCNC1CCN(c2cccc(-c3cc4cc(F)c(F)cc4[nH]3)c2)CC1.FC1(F)CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1
InChIInChI=1S/C30H41N5O2.C26H32F2N4.C24H26F2N6/c1-30(2,3)37-29(36)35-19-17-33(18-20-35)16-13-31-25-11-14-34(15-12-25)26-9-6-8-23(21-26)28-22-24-7-4-5-10-27(24)32-28;27-26(28)10-15-31(16-11-26)17-12-29-22-8-13-32(14-9-22)23-6-3-5-20(18-23)25-19-21-4-1-2-7-24(21)30-25;1-31-24(28-15-29-31)5-8-27-18-6-9-32(10-7-18)19-4-2-3-16(11-19)22-13-17-12-20(25)21(26)14-23(17)30-22/h4-10,21-22,25,31-32H,11-20H2,1-3H3;1-7,18-19,22,29-30H,8-17H2;2-4,11-15,18,27,30H,5-10H2,1H3
InChIKeyFLVJZLAHZPVZIG-UHFFFAOYSA-N
MW1378.77 g/mol
LogP14.11
Rot. Bonds18

About tert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine

tert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine (PubChem CID 158071175) has the molecular formula C80H99F4N15O2 and a molecular weight of 1378.77 g/mol. Its IUPAC name is tert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine.

Molecular Properties

Compound Nametert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine
PubChem CID158071175
Molecular FormulaC80H99F4N15O2
Molecular Weight1378.77 g/mol
Exact Mass1377.80
IUPAC Nametert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine
SMILESCC(C)(C)OC(=O)N1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1.Cn1ncnc1CCNC1CCN(c2cccc(-c3cc4cc(F)c(F)cc4[nH]3)c2)CC1.FC1(F)CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1
InChIInChI=1S/C30H41N5O2.C26H32F2N4.C24H26F2N6/c1-30(2,3)37-29(36)35-19-17-33(18-20-35)16-13-31-25-11-14-34(15-12-25)26-9-6-8-23(21-26)28-22-24-7-4-5-10-27(24)32-28;27-26(28)10-15-31(16-11-26)17-12-29-22-8-13-32(14-9-22)23-6-3-5-20(18-23)25-19-21-4-1-2-7-24(21)30-25;1-31-24(28-15-29-31)5-8-27-18-6-9-32(10-7-18)19-4-2-3-16(11-19)22-13-17-12-20(25)21(26)14-23(17)30-22/h4-10,21-22,25,31-32H,11-20H2,1-3H3;1-7,18-19,22,29-30H,8-17H2;2-4,11-15,18,27,30H,5-10H2,1H3
InChIKeyFLVJZLAHZPVZIG-UHFFFAOYSA-N
XLogP14.11
TPSA159.91 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001378.77
LogP ≤ 514.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine with MolForge

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Related Compounds

tert-butyl (1S,4S)-5-[3,5-difluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 49836426
tert-butyl (1R,4R)-5-[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177935
tert-butyl (1R,4R)-5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177941
tert-butyl (1R,4R)-5-[3-fluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177953
tert-butyl (1R,4R)-5-[3,5-difluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177978
tert-butyl (1R,4R)-5-[3,5-difluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177990
5-{4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-yl-pyrazolo[1,5-a]pyrimidin-7-yl]-phenyl}-2,5-diaza-bicyclo[2.2.1]-heptane-2-carboxylic acid tert-butyl ester
CID 66877636
5-{4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-yl-pyrazolo[1,5-a]pyrimidin-5-yl]-phenyl}-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl ester
CID 66878244
tert-butyl 5-[3,5-difluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66878337
tert-butyl (1S,4S)-5-[3,5-difluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66878338
tert-butyl (1S,4S)-5-{3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl}-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 68665213
tert-butyl(1S,4S)-5-{4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl}-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 68665425

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine?
The IUPAC name of tert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine (CID 158071175) is tert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine.
What is the SMILES notation for tert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine?
The canonical SMILES for tert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine is CC(C)(C)OC(=O)N1CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1.Cn1ncnc1CCNC1CCN(c2cccc(-c3cc4cc(F)c(F)cc4[nH]3)c2)CC1.FC1(F)CCN(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine?
The InChIKey is FLVJZLAHZPVZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O2.C26H32F2N4.C24H26F2N6/c1-30(2,3)37-29(36)35-19-17-33(18-20-35)16-13-31-25-11-14-34(15-12-25)26-9-6-8-23(21-26)28-22-24-7-4-5-10-27(24)32-28;27-26(28)10-15-31(16-11-26)17-12-29-22-8-13-32(14-9-22)23-6-3-5-20(18-23)25-19-21-4-1-2-7-24(21)30-25;1-31-24(28-15-29-31)5-8-27-18-6-9-32(10-7-18)19-4-2-3-16(11-19)22-13-17-12-20(25)21(26)14-23(17)30-22/h4-10,21-22,25,31-32H,11-20H2,1-3H3;1-7,18-19,22,29-30H,8-17H2;2-4,11-15,18,27,30H,5-10H2,1H3.
What are the key properties of tert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine?
tert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine has a molecular weight of 1378.77 g/mol, XLogP of 14.11, 18 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[1-[3-(1H-indol-2-yl)phenyl]piperidin-4-yl]amino]ethyl]piperazine-1-carboxylate;1-[3-(5,6-difluoro-1H-indol-2-yl)phenyl]-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-1-[3-(1H-indol-2-yl)phenyl]piperidin-4-amine is sourced from PubChem (CID 158071175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).