tert-butyl N-[[1-[4-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-5-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methyl]carbamate

C30H30F4N6O4 — CID 172552636

IUPACtert-butyl N-[[1-[4-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-5-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methyl]carbamate
SMILESCC1(CNC(=O)OC(C)(C)C)CN(c2cc(Oc3ccc(-n4ncn(Cc5c(F)cccc5F)c4=O)cc3F)c(F)cn2)C1
InChIInChI=1S/C30H30F4N6O4/c1-29(2,3)44-27(41)36-14-30(4)15-39(16-30)26-11-25(23(34)12-35-26)43-24-9-8-18(10-22(24)33)40-28(42)38(17-37-40)13-19-20(31)6-5-7-21(19)32/h5-12,17H,13-16H2,1-4H3,(H,36,41)
InChIKeyMJYVAQIFSRECDZ-UHFFFAOYSA-N
MW614.60 g/mol
LogP5.18
Rot. Bonds8

About tert-butyl N-[[1-[4-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-5-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methyl]carbamate

tert-butyl N-[[1-[4-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-5-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methyl]carbamate (PubChem CID 172552636) has the molecular formula C30H30F4N6O4 and a molecular weight of 614.60 g/mol. Its IUPAC name is tert-butyl N-[[1-[4-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-5-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[4-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-5-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methyl]carbamate
PubChem CID172552636
Molecular FormulaC30H30F4N6O4
Molecular Weight614.60 g/mol
Exact Mass614.23
IUPAC Nametert-butyl N-[[1-[4-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-5-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methyl]carbamate
SMILESCC1(CNC(=O)OC(C)(C)C)CN(c2cc(Oc3ccc(-n4ncn(Cc5c(F)cccc5F)c4=O)cc3F)c(F)cn2)C1
InChIInChI=1S/C30H30F4N6O4/c1-29(2,3)44-27(41)36-14-30(4)15-39(16-30)26-11-25(23(34)12-35-26)43-24-9-8-18(10-22(24)33)40-28(42)38(17-37-40)13-19-20(31)6-5-7-21(19)32/h5-12,17H,13-16H2,1-4H3,(H,36,41)
InChIKeyMJYVAQIFSRECDZ-UHFFFAOYSA-N
XLogP5.18
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.60
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[[1-[4-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-5-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methyl]carbamate with MolForge

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Related Compounds

4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[5-(2-hydroxypropan-2-yl)-1-methylimidazol-2-yl]oxyphenyl]-1,2,4-triazol-3-one
CID 176770173
4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[2-(2-hydroxypropan-2-yl)-3,5-dimethylimidazol-4-yl]oxyphenyl]-1,2,4-triazol-3-one
CID 176769880
2-[4-[[2-(3-amino-3-methylazetidine-1-carbonyl)-4-methyl-1,3-thiazol-5-yl]oxy]-3-fluorophenyl]-4-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-one
CID 176770015
methyl 5-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]anilino]-1,3-thiazole-4-carboxylate
CID 172552708
4-[(2,6-difluorophenyl)methyl]-2-[4-[(2-methoxy-4-pyridinyl)oxy]phenyl]-1,2,4-triazol-3-one
CID 172552695
5-[4-[4-[(4-chloro-3-pyridinyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-4-methyl-1,3-thiazole-2-carbonitrile
CID 176770070
tert-butyl N-[3-[(2,6-difluorophenyl)methylamino]-2,2-difluoropropyl]carbamate
CID 104954072
2-[6-[(2-bromo-4-methyl-1,3-thiazol-5-yl)oxy]-5-chloro-3-pyridinyl]-4-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-one
CID 172552751
tert-butyl N-[[1-(5-deuteriopyrazin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate
CID 175835276
tert-butyl N-[[1-[3,4-difluoro-5-(3-fluorophenoxy)phenyl]-4-hydroxypiperidin-4-yl]methyl]carbamate
CID 118958573
tert-butyl N-[[(3R)-3-fluoro-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]carbamate
CID 163381511
tert-butyl N-[1-(4-fluoro-2-pyridinyl)-3-methylazetidin-3-yl]carbamate
CID 170708877

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[4-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-5-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[4-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-5-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methyl]carbamate (CID 172552636) is tert-butyl N-[[1-[4-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-5-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[4-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-5-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[4-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-5-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methyl]carbamate is CC1(CNC(=O)OC(C)(C)C)CN(c2cc(Oc3ccc(-n4ncn(Cc5c(F)cccc5F)c4=O)cc3F)c(F)cn2)C1.
What is the InChIKey of tert-butyl N-[[1-[4-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-5-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methyl]carbamate?
The InChIKey is MJYVAQIFSRECDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4N6O4/c1-29(2,3)44-27(41)36-14-30(4)15-39(16-30)26-11-25(23(34)12-35-26)43-24-9-8-18(10-22(24)33)40-28(42)38(17-37-40)13-19-20(31)6-5-7-21(19)32/h5-12,17H,13-16H2,1-4H3,(H,36,41).
What are the key properties of tert-butyl N-[[1-[4-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-5-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methyl]carbamate?
tert-butyl N-[[1-[4-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-5-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methyl]carbamate has a molecular weight of 614.60 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[4-[4-[4-[(2,6-difluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-2-fluorophenoxy]-5-fluoro-2-pyridinyl]-3-methylazetidin-3-yl]methyl]carbamate is sourced from PubChem (CID 172552636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).