N-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

C27H27FN6O3S — CID 44625333

IUPACN-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESO=C(NC1CC1)c1ccc(Nc2nc3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)c(F)c4)n3n2)cc1
InChIInChI=1S/C27H27FN6O3S/c28-23-16-19(4-5-20(23)17-33-12-14-38(36,37)15-13-33)24-2-1-3-25-31-27(32-34(24)25)30-22-8-6-18(7-9-22)26(35)29-21-10-11-21/h1-9,16,21H,10-15,17H2,(H,29,35)(H,30,32)
InChIKeyVFYBLFPVDAOAIX-UHFFFAOYSA-N
MW534.62 g/mol
LogP3.40
Rot. Bonds7

About N-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

N-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (PubChem CID 44625333) has the molecular formula C27H27FN6O3S and a molecular weight of 534.62 g/mol. Its IUPAC name is N-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
PubChem CID44625333
Molecular FormulaC27H27FN6O3S
Molecular Weight534.62 g/mol
Exact Mass534.18
IUPAC NameN-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESO=C(NC1CC1)c1ccc(Nc2nc3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)c(F)c4)n3n2)cc1
InChIInChI=1S/C27H27FN6O3S/c28-23-16-19(4-5-20(23)17-33-12-14-38(36,37)15-13-33)24-2-1-3-25-31-27(32-34(24)25)30-22-8-6-18(7-9-22)26(35)29-21-10-11-21/h1-9,16,21H,10-15,17H2,(H,29,35)(H,30,32)
InChIKeyVFYBLFPVDAOAIX-UHFFFAOYSA-N
XLogP3.40
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The IUPAC name of N-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (CID 44625333) is N-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The canonical SMILES for N-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is O=C(NC1CC1)c1ccc(Nc2nc3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)c(F)c4)n3n2)cc1.
What is the InChIKey of N-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The InChIKey is VFYBLFPVDAOAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3S/c28-23-16-19(4-5-20(23)17-33-12-14-38(36,37)15-13-33)24-2-1-3-25-31-27(32-34(24)25)30-22-8-6-18(7-9-22)26(35)29-21-10-11-21/h1-9,16,21H,10-15,17H2,(H,29,35)(H,30,32).
What are the key properties of N-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
N-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide has a molecular weight of 534.62 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is sourced from PubChem (CID 44625333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).