tert-butyl N-[7-[4-chloro-3-[[2,2-difluoro-3-(4-fluorophenyl)-3-oxopropyl]carbamoyl]-2-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C32H30ClF4N5O6 — CID 169003935

IUPACtert-butyl N-[7-[4-chloro-3-[[2,2-difluoro-3-(4-fluorophenyl)-3-oxopropyl]carbamoyl]-2-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc2cc(-c3ccc(Cl)c(C(=O)NCC(F)(F)C(=O)c4ccc(F)cc4)c3F)ccn2n1
InChIInChI=1S/C32H30ClF4N5O6/c1-30(2,3)47-28(45)42(29(46)48-31(4,5)6)27-39-22-15-18(13-14-41(22)40-27)20-11-12-21(33)23(24(20)35)26(44)38-16-32(36,37)25(43)17-7-9-19(34)10-8-17/h7-15H,16H2,1-6H3,(H,38,44)
InChIKeyUCYCRLVBGZHIKH-UHFFFAOYSA-N
MW692.07 g/mol
LogP7.25
Rot. Bonds7

About tert-butyl N-[7-[4-chloro-3-[[2,2-difluoro-3-(4-fluorophenyl)-3-oxopropyl]carbamoyl]-2-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[7-[4-chloro-3-[[2,2-difluoro-3-(4-fluorophenyl)-3-oxopropyl]carbamoyl]-2-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 169003935) has the molecular formula C32H30ClF4N5O6 and a molecular weight of 692.07 g/mol. Its IUPAC name is tert-butyl N-[7-[4-chloro-3-[[2,2-difluoro-3-(4-fluorophenyl)-3-oxopropyl]carbamoyl]-2-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[4-chloro-3-[[2,2-difluoro-3-(4-fluorophenyl)-3-oxopropyl]carbamoyl]-2-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID169003935
Molecular FormulaC32H30ClF4N5O6
Molecular Weight692.07 g/mol
Exact Mass691.18
IUPAC Nametert-butyl N-[7-[4-chloro-3-[[2,2-difluoro-3-(4-fluorophenyl)-3-oxopropyl]carbamoyl]-2-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc2cc(-c3ccc(Cl)c(C(=O)NCC(F)(F)C(=O)c4ccc(F)cc4)c3F)ccn2n1
InChIInChI=1S/C32H30ClF4N5O6/c1-30(2,3)47-28(45)42(29(46)48-31(4,5)6)27-39-22-15-18(13-14-41(22)40-27)20-11-12-21(33)23(24(20)35)26(44)38-16-32(36,37)25(43)17-7-9-19(34)10-8-17/h7-15H,16H2,1-6H3,(H,38,44)
InChIKeyUCYCRLVBGZHIKH-UHFFFAOYSA-N
XLogP7.25
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.07
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[7-[4-chloro-3-[[2,2-difluoro-3-(4-fluorophenyl)-3-oxopropyl]carbamoyl]-2-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[4-chloro-3-[[2,2-difluoro-3-(4-fluorophenyl)-3-oxopropyl]carbamoyl]-2-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[7-[4-chloro-3-[[2,2-difluoro-3-(4-fluorophenyl)-3-oxopropyl]carbamoyl]-2-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 169003935) is tert-butyl N-[7-[4-chloro-3-[[2,2-difluoro-3-(4-fluorophenyl)-3-oxopropyl]carbamoyl]-2-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[7-[4-chloro-3-[[2,2-difluoro-3-(4-fluorophenyl)-3-oxopropyl]carbamoyl]-2-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[7-[4-chloro-3-[[2,2-difluoro-3-(4-fluorophenyl)-3-oxopropyl]carbamoyl]-2-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc2cc(-c3ccc(Cl)c(C(=O)NCC(F)(F)C(=O)c4ccc(F)cc4)c3F)ccn2n1.
What is the InChIKey of tert-butyl N-[7-[4-chloro-3-[[2,2-difluoro-3-(4-fluorophenyl)-3-oxopropyl]carbamoyl]-2-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is UCYCRLVBGZHIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF4N5O6/c1-30(2,3)47-28(45)42(29(46)48-31(4,5)6)27-39-22-15-18(13-14-41(22)40-27)20-11-12-21(33)23(24(20)35)26(44)38-16-32(36,37)25(43)17-7-9-19(34)10-8-17/h7-15H,16H2,1-6H3,(H,38,44).
What are the key properties of tert-butyl N-[7-[4-chloro-3-[[2,2-difluoro-3-(4-fluorophenyl)-3-oxopropyl]carbamoyl]-2-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[7-[4-chloro-3-[[2,2-difluoro-3-(4-fluorophenyl)-3-oxopropyl]carbamoyl]-2-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 692.07 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-[4-chloro-3-[[2,2-difluoro-3-(4-fluorophenyl)-3-oxopropyl]carbamoyl]-2-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 169003935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).