tert-butyl N-[[5-[3-[5-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate

C40H46F2N8O4 — CID 135992362

IUPACtert-butyl N-[[5-[3-[5-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1cncc(-c2ccc3c(c2)c(-c2ncc(C(=O)N4CCN(c5ccc(F)cc5F)CC4)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C40H46F2N8O4/c1-6-47(39(52)54-40(3,4)5)24-27-21-43-22-30(25(27)2)26-10-12-33-29(19-26)36(46-50(33)35-9-7-8-18-53-35)37-44-23-32(45-37)38(51)49-16-14-48(15-17-49)34-13-11-28(41)20-31(34)42/h10-13,19-23,35H,6-9,14-18,24H2,1-5H3,(H,44,45)
InChIKeyOHZQHTPUFKCNDK-UHFFFAOYSA-N
MW740.86 g/mol
LogP7.49
Rot. Bonds8

About tert-butyl N-[[5-[3-[5-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate

tert-butyl N-[[5-[3-[5-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate (PubChem CID 135992362) has the molecular formula C40H46F2N8O4 and a molecular weight of 740.86 g/mol. Its IUPAC name is tert-butyl N-[[5-[3-[5-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[3-[5-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate
PubChem CID135992362
Molecular FormulaC40H46F2N8O4
Molecular Weight740.86 g/mol
Exact Mass740.36
IUPAC Nametert-butyl N-[[5-[3-[5-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1cncc(-c2ccc3c(c2)c(-c2ncc(C(=O)N4CCN(c5ccc(F)cc5F)CC4)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C40H46F2N8O4/c1-6-47(39(52)54-40(3,4)5)24-27-21-43-22-30(25(27)2)26-10-12-33-29(19-26)36(46-50(33)35-9-7-8-18-53-35)37-44-23-32(45-37)38(51)49-16-14-48(15-17-49)34-13-11-28(41)20-31(34)42/h10-13,19-23,35H,6-9,14-18,24H2,1-5H3,(H,44,45)
InChIKeyOHZQHTPUFKCNDK-UHFFFAOYSA-N
XLogP7.49
TPSA121.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.86
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[[5-[3-[5-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate with MolForge

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Related Compounds

N-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-5-(piperidin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 71624601
tert-butyl N-[4-[3-[7-(3-fluoro-3-methoxypropyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-1-[4-[(3-methylimidazole-4-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate
CID 67535587
tert-butyl N-[4-[3-[7-(3-fluoro-3-methoxypropyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-1-[4-[(1-methylimidazole-4-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate
CID 67536782
Tert-butyl 3-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate
CID 67959700
(3R)-tert-butyl 3-(6-(5-(2,6-difluorophenyl)-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-3-yl)pyrazin-2-ylamino)pyrrolidine-1-carboxylate
CID 67959703
tert-butyl 1-(6-(1-(tetrahydro-2H-pyran-2-yl)-5-(3-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-5-yl)-1H-indazol-3-yl)pyrazin-2-yl)piperidin-4-ylcarbamate
CID 67959786
tert-butyl 1-(6-(5-(2,6-difluorophenyl)-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-3-yl)pyrazin-2-yl)piperidin-3-ylcarbamate
CID 67959937
Tert-butyl 3-[[4-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 67960032
(3R)-tert-butyl 3-(4-(5-(2,6-difluorophenyl)-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-3-yl)pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 67960035
tert-Butyl 1-(6-(5-(3-fluorophenyl)-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-3-yl)pyrazin-2-yl)piperidin-4-ylcarbamate
CID 67960074
6-(pyrazol-1-yl)-3-(4-(4-fluorophenyl)-1H-imidazol-2-yl)-2-(tert-butyloxycarbonyl)-1-(tetrahydro-2H-pyran-4-yl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 68476846
Tert-butyl 4-[4-[[3-ethyl-4-(imidazo[1,2-a]pyridine-3-carbonylamino)indazol-1-yl]methyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate
CID 70814962

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[3-[5-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[[5-[3-[5-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate (CID 135992362) is tert-butyl N-[[5-[3-[5-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-[3-[5-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[[5-[3-[5-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate is CCN(Cc1cncc(-c2ccc3c(c2)c(-c2ncc(C(=O)N4CCN(c5ccc(F)cc5F)CC4)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-[3-[5-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate?
The InChIKey is OHZQHTPUFKCNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46F2N8O4/c1-6-47(39(52)54-40(3,4)5)24-27-21-43-22-30(25(27)2)26-10-12-33-29(19-26)36(46-50(33)35-9-7-8-18-53-35)37-44-23-32(45-37)38(51)49-16-14-48(15-17-49)34-13-11-28(41)20-31(34)42/h10-13,19-23,35H,6-9,14-18,24H2,1-5H3,(H,44,45).
What are the key properties of tert-butyl N-[[5-[3-[5-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate?
tert-butyl N-[[5-[3-[5-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate has a molecular weight of 740.86 g/mol, XLogP of 7.49, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[3-[5-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate is sourced from PubChem (CID 135992362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).