tert-butyl N-[2-[2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)phenoxy]propyl]carbamate

C27H30ClF2N5O5 — CID 134474181

IUPACtert-butyl N-[2-[2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)phenoxy]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)Oc1cc(-n2nc3n(c2=O)CCCC3)c(F)cc1C(=O)Nc1c(F)cccc1Cl
InChIInChI=1S/C27H30ClF2N5O5/c1-15(14-31-25(37)40-27(2,3)4)39-21-13-20(35-26(38)34-11-6-5-10-22(34)33-35)19(30)12-16(21)24(36)32-23-17(28)8-7-9-18(23)29/h7-9,12-13,15H,5-6,10-11,14H2,1-4H3,(H,31,37)(H,32,36)
InChIKeyVKTLXBGAFJRRAO-UHFFFAOYSA-N
MW578.02 g/mol
LogP4.85
Rot. Bonds7

About tert-butyl N-[2-[2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)phenoxy]propyl]carbamate

tert-butyl N-[2-[2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)phenoxy]propyl]carbamate (PubChem CID 134474181) has the molecular formula C27H30ClF2N5O5 and a molecular weight of 578.02 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)phenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)phenoxy]propyl]carbamate
PubChem CID134474181
Molecular FormulaC27H30ClF2N5O5
Molecular Weight578.02 g/mol
Exact Mass577.19
IUPAC Nametert-butyl N-[2-[2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)phenoxy]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)Oc1cc(-n2nc3n(c2=O)CCCC3)c(F)cc1C(=O)Nc1c(F)cccc1Cl
InChIInChI=1S/C27H30ClF2N5O5/c1-15(14-31-25(37)40-27(2,3)4)39-21-13-20(35-26(38)34-11-6-5-10-22(34)33-35)19(30)12-16(21)24(36)32-23-17(28)8-7-9-18(23)29/h7-9,12-13,15H,5-6,10-11,14H2,1-4H3,(H,31,37)(H,32,36)
InChIKeyVKTLXBGAFJRRAO-UHFFFAOYSA-N
XLogP4.85
TPSA116.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.02
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[2-[2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)phenoxy]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)phenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)phenoxy]propyl]carbamate (CID 134474181) is tert-butyl N-[2-[2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)phenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)phenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)phenoxy]propyl]carbamate is CC(CNC(=O)OC(C)(C)C)Oc1cc(-n2nc3n(c2=O)CCCC3)c(F)cc1C(=O)Nc1c(F)cccc1Cl.
What is the InChIKey of tert-butyl N-[2-[2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)phenoxy]propyl]carbamate?
The InChIKey is VKTLXBGAFJRRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF2N5O5/c1-15(14-31-25(37)40-27(2,3)4)39-21-13-20(35-26(38)34-11-6-5-10-22(34)33-35)19(30)12-16(21)24(36)32-23-17(28)8-7-9-18(23)29/h7-9,12-13,15H,5-6,10-11,14H2,1-4H3,(H,31,37)(H,32,36).
What are the key properties of tert-butyl N-[2-[2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)phenoxy]propyl]carbamate?
tert-butyl N-[2-[2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)phenoxy]propyl]carbamate has a molecular weight of 578.02 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)phenoxy]propyl]carbamate is sourced from PubChem (CID 134474181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).