3-[2-(4-chlorocyclohexyl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;3,3-difluoropyrrolidine;3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;hydrochloride

C82H80Cl2F4N8O2 — CID 157424896

IUPAC3-[2-(4-chlorocyclohexyl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;3,3-difluoropyrrolidine;3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;hydrochloride
SMILESCC(C)Oc1ccc2c(c1)c(-c1ccnc(C3CCC(Cl)CC3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.CC(C)Oc1ccc2c(c1)c(-c1ccnc(N3CCC(F)(F)C3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.Cl.FC1(F)CCNC1
InChIInChI=1S/C40H38ClN3O.C38H34F2N4O.C4H7F2N.ClH/c1-28(2)45-35-22-23-38-36(27-35)39(30-24-25-42-37(26-30)29-18-20-34(41)21-19-29)43-44(38)40(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33;1-27(2)45-32-18-19-34-33(25-32)36(28-20-22-41-35(24-28)43-23-21-37(39,40)26-43)42-44(34)38(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31;5-4(6)1-2-7-3-4;/h3-17,22-29,34H,18-21H2,1-2H3;3-20,22,24-25,27H,21,23,26H2,1-2H3;7H,1-3H2;1H
InChIKeyGWJDSLBRPJWAFA-UHFFFAOYSA-N
MW1356.49 g/mol
LogP19.60
Rot. Bonds16

About 3-[2-(4-chlorocyclohexyl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;3,3-difluoropyrrolidine;3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;hydrochloride

3-[2-(4-chlorocyclohexyl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;3,3-difluoropyrrolidine;3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;hydrochloride (PubChem CID 157424896) has the molecular formula C82H80Cl2F4N8O2 and a molecular weight of 1356.49 g/mol. Its IUPAC name is 3-[2-(4-chlorocyclohexyl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;3,3-difluoropyrrolidine;3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;hydrochloride.

Molecular Properties

Compound Name3-[2-(4-chlorocyclohexyl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;3,3-difluoropyrrolidine;3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;hydrochloride
PubChem CID157424896
Molecular FormulaC82H80Cl2F4N8O2
Molecular Weight1356.49 g/mol
Exact Mass1354.57
IUPAC Name3-[2-(4-chlorocyclohexyl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;3,3-difluoropyrrolidine;3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;hydrochloride
SMILESCC(C)Oc1ccc2c(c1)c(-c1ccnc(C3CCC(Cl)CC3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.CC(C)Oc1ccc2c(c1)c(-c1ccnc(N3CCC(F)(F)C3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.Cl.FC1(F)CCNC1
InChIInChI=1S/C40H38ClN3O.C38H34F2N4O.C4H7F2N.ClH/c1-28(2)45-35-22-23-38-36(27-35)39(30-24-25-42-37(26-30)29-18-20-34(41)21-19-29)43-44(38)40(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33;1-27(2)45-32-18-19-34-33(25-32)36(28-20-22-41-35(24-28)43-23-21-37(39,40)26-43)42-44(34)38(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31;5-4(6)1-2-7-3-4;/h3-17,22-29,34H,18-21H2,1-2H3;3-20,22,24-25,27H,21,23,26H2,1-2H3;7H,1-3H2;1H
InChIKeyGWJDSLBRPJWAFA-UHFFFAOYSA-N
XLogP19.60
TPSA95.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001356.49
LogP ≤ 519.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 3-[2-(4-chlorocyclohexyl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;3,3-difluoropyrrolidine;3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;hydrochloride with MolForge

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Related Compounds

3-[2-(3,3-Difluoropyrrolidin-1-yl)pyridin-4-yl]-5-propan-2-yloxy-1-tritylindazole
CID 90400827
4-[4-(6-Fluoro-5-propan-2-yloxy-1-tritylindazol-3-yl)-2-pyridinyl]morpholine
CID 90400880
3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole
CID 157510820
3-(2-Chloro-4-pyridinyl)-5-propan-2-yloxy-1-tritylindazole;3,3-difluoropyrrolidine;3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;hydrochloride
CID 158358312
3,3-difluoropyrrolidine;3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;3-(2-fluoro-4-pyridinyl)-5-propan-2-yloxy-1-tritylindazole;hydrochloride
CID 161007616
3-(2-chloro-4-pyridinyl)-5-propan-2-yloxy-1-tritylindazole;3,3-difluoropyrrolidine;3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;hydrochloride
CID 161495086
1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-(1-methylpyrazol-4-yl)azetidin-3-amine
CID 170708622
1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-(oxan-4-yl)azetidin-3-amine
CID 170708761
1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-methyl-N-(2-methylpropyl)azetidin-3-amine
CID 170708866
(3S)-1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]-3-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-3-amine
CID 177898437
(3R)-1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]-3-[(1-methylpyrazol-3-yl)methyl]pyrrolidin-3-amine
CID 177898472
(3S)-1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]-3-(2-methylpyrazol-3-yl)pyrrolidin-3-amine
CID 177898927

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorocyclohexyl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;3,3-difluoropyrrolidine;3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;hydrochloride?
The IUPAC name of 3-[2-(4-chlorocyclohexyl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;3,3-difluoropyrrolidine;3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;hydrochloride (CID 157424896) is 3-[2-(4-chlorocyclohexyl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;3,3-difluoropyrrolidine;3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;hydrochloride.
What is the SMILES notation for 3-[2-(4-chlorocyclohexyl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;3,3-difluoropyrrolidine;3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;hydrochloride?
The canonical SMILES for 3-[2-(4-chlorocyclohexyl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;3,3-difluoropyrrolidine;3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;hydrochloride is CC(C)Oc1ccc2c(c1)c(-c1ccnc(C3CCC(Cl)CC3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.CC(C)Oc1ccc2c(c1)c(-c1ccnc(N3CCC(F)(F)C3)c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.Cl.FC1(F)CCNC1.
What is the InChIKey of 3-[2-(4-chlorocyclohexyl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;3,3-difluoropyrrolidine;3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;hydrochloride?
The InChIKey is GWJDSLBRPJWAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38ClN3O.C38H34F2N4O.C4H7F2N.ClH/c1-28(2)45-35-22-23-38-36(27-35)39(30-24-25-42-37(26-30)29-18-20-34(41)21-19-29)43-44(38)40(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33;1-27(2)45-32-18-19-34-33(25-32)36(28-20-22-41-35(24-28)43-23-21-37(39,40)26-43)42-44(34)38(29-12-6-3-7-13-29,30-14-8-4-9-15-30)31-16-10-5-11-17-31;5-4(6)1-2-7-3-4;/h3-17,22-29,34H,18-21H2,1-2H3;3-20,22,24-25,27H,21,23,26H2,1-2H3;7H,1-3H2;1H.
What are the key properties of 3-[2-(4-chlorocyclohexyl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;3,3-difluoropyrrolidine;3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;hydrochloride?
3-[2-(4-chlorocyclohexyl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;3,3-difluoropyrrolidine;3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;hydrochloride has a molecular weight of 1356.49 g/mol, XLogP of 19.60, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorocyclohexyl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;3,3-difluoropyrrolidine;3-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1-tritylindazole;hydrochloride is sourced from PubChem (CID 157424896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).