tert-butyl 4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate

C33H48FN7O4 — CID 176897746

IUPACtert-butyl 4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate
SMILESCCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(CC3CCN(C(=O)OC(C)(C)C)CC3)CC2)C1)C(C)C
InChIInChI=1S/C33H48FN7O4/c1-7-41(23(2)3)30(42)26-18-25(34)8-9-27(26)44-29-28(35-22-36-37-29)40-20-33(21-40)12-16-38(17-13-33)19-24-10-14-39(15-11-24)31(43)45-32(4,5)6/h8-9,18,22-24H,7,10-17,19-21H2,1-6H3
InChIKeyNBHWHETZIMTIEJ-UHFFFAOYSA-N
MW625.79 g/mol
LogP5.22
Rot. Bonds8

About tert-butyl 4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate (PubChem CID 176897746) has the molecular formula C33H48FN7O4 and a molecular weight of 625.79 g/mol. Its IUPAC name is tert-butyl 4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate
PubChem CID176897746
Molecular FormulaC33H48FN7O4
Molecular Weight625.79 g/mol
Exact Mass625.38
IUPAC Nametert-butyl 4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate
SMILESCCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(CC3CCN(C(=O)OC(C)(C)C)CC3)CC2)C1)C(C)C
InChIInChI=1S/C33H48FN7O4/c1-7-41(23(2)3)30(42)26-18-25(34)8-9-27(26)44-29-28(35-22-36-37-29)40-20-33(21-40)12-16-38(17-13-33)19-24-10-14-39(15-11-24)31(43)45-32(4,5)6/h8-9,18,22-24H,7,10-17,19-21H2,1-6H3
InChIKeyNBHWHETZIMTIEJ-UHFFFAOYSA-N
XLogP5.22
TPSA104.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.79
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylate
CID 176897773
2-[[5-[7-[2-[1-(5,6-dimethoxypyridazin-3-yl)piperidin-4-yl]ethyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
CID 177306180
5-fluoro-2-[[5-[7-[(1-piperazin-1-ylsulfonylpiperidin-4-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide
CID 166150833
2-[[5-[7-[[1-(2,7-diazaspiro[3.5]nonan-7-ylsulfonyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N,N-di(propan-2-yl)benzamide
CID 171059671
N-ethyl-5-fluoro-2-[[5-(6-methyl-2-azaspiro[3.3]heptan-2-yl)-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
CID 176924916
N-ethyl-2-[[5-[(3S)-3-[[7-(ethylsulfonylamino)-2-azaspiro[3.5]nonan-2-yl]methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-ylbenzamide
CID 167204970
tert-butyl N-[(4R)-4-[7-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]carbamate
CID 156531582
N-ethyl-5-fluoro-2-[[5-[7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
CID 169225538
N-ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide;hydrochloride
CID 138611777
N-ethyl-2-[4-[7-[[4-(ethylsulfonylamino)cyclohexyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide;methanesulfonic acid
CID 138611785
tert-butyl 7-[5-[4-fluoro-2-[propan-2-yl(propyl)carbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 158751580
tert-butyl 2-[5-[4-fluoro-2-[2-hydroxyethyl(propan-2-yl)carbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 169225569

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate (CID 176897746) is tert-butyl 4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate is CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CCN(CC3CCN(C(=O)OC(C)(C)C)CC3)CC2)C1)C(C)C.
What is the InChIKey of tert-butyl 4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate?
The InChIKey is NBHWHETZIMTIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48FN7O4/c1-7-41(23(2)3)30(42)26-18-25(34)8-9-27(26)44-29-28(35-22-36-37-29)40-20-33(21-40)12-16-38(17-13-33)19-24-10-14-39(15-11-24)31(43)45-32(4,5)6/h8-9,18,22-24H,7,10-17,19-21H2,1-6H3.
What are the key properties of tert-butyl 4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate has a molecular weight of 625.79 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[6-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 176897746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).