[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate

C25H30F2N6O5 — CID 58431912

IUPAC[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate
SMILESCC(=O)CN(C)C(=O)OCc1cccc2nnc([C@@H](COCc3ccc(F)cc3F)NC(=O)C(C)(C)N)n12
InChIInChI=1S/C25H30F2N6O5/c1-15(34)11-32(4)24(36)38-13-18-6-5-7-21-30-31-22(33(18)21)20(29-23(35)25(2,3)28)14-37-12-16-8-9-17(26)10-19(16)27/h5-10,20H,11-14,28H2,1-4H3,(H,29,35)/t20-/m1/s1
InChIKeyJTWGZLVKJOJZOE-HXUWFJFHSA-N
MW532.55 g/mol
LogP2.28
Rot. Bonds11

About [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate (PubChem CID 58431912) has the molecular formula C25H30F2N6O5 and a molecular weight of 532.55 g/mol. Its IUPAC name is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate.

Molecular Properties

Compound Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate
PubChem CID58431912
Molecular FormulaC25H30F2N6O5
Molecular Weight532.55 g/mol
Exact Mass532.22
IUPAC Name[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate
SMILESCC(=O)CN(C)C(=O)OCc1cccc2nnc([C@@H](COCc3ccc(F)cc3F)NC(=O)C(C)(C)N)n12
InChIInChI=1S/C25H30F2N6O5/c1-15(34)11-32(4)24(36)38-13-18-6-5-7-21-30-31-22(33(18)21)20(29-23(35)25(2,3)28)14-37-12-16-8-9-17(26)10-19(16)27/h5-10,20H,11-14,28H2,1-4H3,(H,29,35)/t20-/m1/s1
InChIKeyJTWGZLVKJOJZOE-HXUWFJFHSA-N
XLogP2.28
TPSA141.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.55
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate?
The IUPAC name of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate (CID 58431912) is [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate.
What is the SMILES notation for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate?
The canonical SMILES for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate is CC(=O)CN(C)C(=O)OCc1cccc2nnc([C@@H](COCc3ccc(F)cc3F)NC(=O)C(C)(C)N)n12.
What is the InChIKey of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate?
The InChIKey is JTWGZLVKJOJZOE-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H30F2N6O5/c1-15(34)11-32(4)24(36)38-13-18-6-5-7-21-30-31-22(33(18)21)20(29-23(35)25(2,3)28)14-37-12-16-8-9-17(26)10-19(16)27/h5-10,20H,11-14,28H2,1-4H3,(H,29,35)/t20-/m1/s1.
What are the key properties of [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate?
[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate has a molecular weight of 532.55 g/mol, XLogP of 2.28, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-[(2,4-difluorophenyl)methoxy]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-methyl-N-(2-oxopropyl)carbamate is sourced from PubChem (CID 58431912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).