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

C76H70Cl2F4N8O2 — CID 158358312

IUPAC3-(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
SMILESCC(C)Oc1ccc2c(c1)c(-c1ccnc(Cl)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/C38H34F2N4O.C34H28ClN3O.C4H7F2N.ClH/c1-27(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;1-24(2)39-29-18-19-31-30(23-29)33(25-20-21-36-32(35)22-25)37-38(31)34(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28;5-4(6)1-2-7-3-4;/h3-20,22,24-25,27H,21,23,26H2,1-2H3;3-24H,1-2H3;7H,1-3H2;1H
InChIKeyDONFTHGWSIWBPW-UHFFFAOYSA-N
MW1274.35 g/mol
LogP17.99
Rot. Bonds15

About 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

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 (PubChem CID 158358312) has the molecular formula C76H70Cl2F4N8O2 and a molecular weight of 1274.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID158358312
Molecular FormulaC76H70Cl2F4N8O2
Molecular Weight1274.35 g/mol
Exact Mass1272.49
IUPAC Name3-(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
SMILESCC(C)Oc1ccc2c(c1)c(-c1ccnc(Cl)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/C38H34F2N4O.C34H28ClN3O.C4H7F2N.ClH/c1-27(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;1-24(2)39-29-18-19-31-30(23-29)33(25-20-21-36-32(35)22-25)37-38(31)34(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28;5-4(6)1-2-7-3-4;/h3-20,22,24-25,27H,21,23,26H2,1-2H3;3-24H,1-2H3;7H,1-3H2;1H
InChIKeyDONFTHGWSIWBPW-UHFFFAOYSA-N
XLogP17.99
TPSA95.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001274.35
LogP ≤ 517.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole
CID 176395265
4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]morpholine
CID 177378331
8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decane
CID 169101642
8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2-oxa-8-azaspiro[4.5]decane
CID 171408849
US20240109865, Example 249.
CID 171408928
US20240109865, Example 252.
CID 171408965
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
5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine
CID 134593635
5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine
CID 134593636
5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-piperidin-4-ylpyridin-2-amine
CID 134593812
5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-(oxan-4-yl)pyridin-2-amine
CID 135298106

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Oc1ccc2c(c1)c(-c1ccnc(Cl)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-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?
The InChIKey is DONFTHGWSIWBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F2N4O.C34H28ClN3O.C4H7F2N.ClH/c1-27(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;1-24(2)39-29-18-19-31-30(23-29)33(25-20-21-36-32(35)22-25)37-38(31)34(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28;5-4(6)1-2-7-3-4;/h3-20,22,24-25,27H,21,23,26H2,1-2H3;3-24H,1-2H3;7H,1-3H2;1H.
What are the key properties of 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?
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 has a molecular weight of 1274.35 g/mol, XLogP of 17.99, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158358312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).