tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-ethylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate

C38H38F2N4O4 — CID 167470551

IUPACtert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-ethylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate
SMILESCCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3(F)F)cc21
InChIInChI=1S/C38H38F2N4O4/c1-5-44-32-22-28(31-20-21-43(25-38(31,39)40)36(45)48-37(2,3)4)16-17-29(32)34(42-44)30-18-19-33(46-23-26-12-8-6-9-13-26)41-35(30)47-24-27-14-10-7-11-15-27/h6-20,22H,5,21,23-25H2,1-4H3
InChIKeyORZSZGCIGLSBDR-UHFFFAOYSA-N
MW652.74 g/mol
LogP8.55
Rot. Bonds9

About tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-ethylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate

tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-ethylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate (PubChem CID 167470551) has the molecular formula C38H38F2N4O4 and a molecular weight of 652.74 g/mol. Its IUPAC name is tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-ethylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-ethylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate
PubChem CID167470551
Molecular FormulaC38H38F2N4O4
Molecular Weight652.74 g/mol
Exact Mass652.29
IUPAC Nametert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-ethylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate
SMILESCCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3(F)F)cc21
InChIInChI=1S/C38H38F2N4O4/c1-5-44-32-22-28(31-20-21-43(25-38(31,39)40)36(45)48-37(2,3)4)16-17-29(32)34(42-44)30-18-19-33(46-23-26-12-8-6-9-13-26)41-35(30)47-24-27-14-10-7-11-15-27/h6-20,22H,5,21,23-25H2,1-4H3
InChIKeyORZSZGCIGLSBDR-UHFFFAOYSA-N
XLogP8.55
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.74
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

Tert-butyl 3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]-3-methylpiperidine-1-carboxylate
CID 57420556
Tert-butyl 3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]piperidine-1-carboxylate
CID 57420557
tert-butyl (3S)-3-[[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxymethyl]piperidine-1-carboxylate
CID 68528352
4-[1-(2-Fluoro-phenyl)-1h-indazol-3-yloxy]-piperidine-1-carboxylic acid tert-butyl ester
CID 68531008
Tert-butyl 4-[5-fluoro-1-(2-fluorophenyl)indazol-3-yl]oxypiperidine-1-carboxylate
CID 68531752
4-[4-Fluoro-1-(2-fluoro-phenyl)-1H-indazol-3-yloxy]-piperidine-1-carboxylic acid tert-butyl ester
CID 68532836
Tert-butyl 4-[1-(2,5-difluorophenyl)indazol-3-yl]oxypiperidine-1-carboxylate
CID 68533575
tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]pyridin-2-yl]oxyethyl]carbamate
CID 124115469
tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[4-[(E)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl]carbamate
CID 124115568
tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate
CID 132029353
Tert-butyl 4-[3,3,3-trifluoro-2-[2-[5-[5-(5-methylpyrido[4,3-b]indol-7-yl)pyridin-2-yl]oxypentoxy]ethoxy]propyl]piperidine-1-carboxylate
CID 134489097
Tert-butyl 4-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]piperidine-1-carboxylate
CID 134492789

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-ethylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-ethylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate (CID 167470551) is tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-ethylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-ethylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-ethylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate is CCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(C3=CCN(C(=O)OC(C)(C)C)CC3(F)F)cc21.
What is the InChIKey of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-ethylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate?
The InChIKey is ORZSZGCIGLSBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F2N4O4/c1-5-44-32-22-28(31-20-21-43(25-38(31,39)40)36(45)48-37(2,3)4)16-17-29(32)34(42-44)30-18-19-33(46-23-26-12-8-6-9-13-26)41-35(30)47-24-27-14-10-7-11-15-27/h6-20,22H,5,21,23-25H2,1-4H3.
What are the key properties of tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-ethylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate?
tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-ethylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate has a molecular weight of 652.74 g/mol, XLogP of 8.55, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-ethylindazol-6-yl]-3,3-difluoro-2,6-dihydropyridine-1-carboxylate is sourced from PubChem (CID 167470551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).