N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]morpholin-2-yl]-8-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine

C43H43F4N14O2S+ — CID 91063263

About N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]morpholin-2-yl]-8-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine

N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]morpholin-2-yl]-8-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine (PubChem CID 91063263) has the molecular formula C43H43F4N14O2S+ and a molecular weight of 895.97 g/mol. Its IUPAC name is N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]morpholin-2-yl]-8-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine.

Molecular Properties

• Compound Name: N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]morpholin-2-yl]-8-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine
• PubChem CID: 91063263
• Molecular Formula: C43H43F4N14O2S+
• Molecular Weight: 895.97 g/mol
• Exact Mass: 895.33
• IUPAC Name: N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]morpholin-2-yl]-8-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine
• SMILES: C=S1(=O)CCN(Cc2ccc(-c3cccn4c3nc(Nc3cnn(C(F)F)c3)[n+]4C3CN(Cc4ccc(-c5cccn6nc(Nc7cnn(C(F)F)c7)nc56)cc4)CCO3)cc2)CC1
• InChI: InChI=1S/C43H42F4N14O2S/c1-64(62)20-17-55(18-21-64)24-29-6-12-32(13-7-29)36-5-3-15-60-39(36)53-43(51-34-23-49-59(27-34)41(46)47)61(60)37-28-56(16-19-63-37)25-30-8-10-31(11-9-30)35-4-2-14-57-38(35)52-42(54-57)50-33-22-48-58(26-33)40(44)45/h2-15,22-23,26-27,37,40-41H,1,16-21,24-25,28H2,(H,50,54)/p+1
• InChIKey: HXRVIZZFXUWKGX-UHFFFAOYSA-O
• XLogP: 6.23
• TPSA: 143.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.97
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]morpholin-2-yl]-8-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine?

The IUPAC name of N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]morpholin-2-yl]-8-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine (CID 91063263) is N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]morpholin-2-yl]-8-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine.

What is the SMILES notation for N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]morpholin-2-yl]-8-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine?

The canonical SMILES for N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]morpholin-2-yl]-8-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine is C=S1(=O)CCN(Cc2ccc(-c3cccn4c3nc(Nc3cnn(C(F)F)c3)[n+]4C3CN(Cc4ccc(-c5cccn6nc(Nc7cnn(C(F)F)c7)nc56)cc4)CCO3)cc2)CC1.

What is the InChIKey of N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]morpholin-2-yl]-8-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine?

The InChIKey is HXRVIZZFXUWKGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H42F4N14O2S/c1-64(62)20-17-55(18-21-64)24-29-6-12-32(13-7-29)36-5-3-15-60-39(36)53-43(51-34-23-49-59(27-34)41(46)47)61(60)37-28-56(16-19-63-37)25-30-8-10-31(11-9-30)35-4-2-14-57-38(35)52-42(54-57)50-33-22-48-58(26-33)40(44)45/h2-15,22-23,26-27,37,40-41H,1,16-21,24-25,28H2,(H,50,54)/p+1.

What are the key properties of N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]morpholin-2-yl]-8-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine?

N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]morpholin-2-yl]-8-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine has a molecular weight of 895.97 g/mol, XLogP of 6.23, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]morpholin-2-yl]-8-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine is sourced from PubChem (CID 91063263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).