2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide

C25H31FN6O4 — CID 134474081

About 2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide

2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide (PubChem CID 134474081) has the molecular formula C25H31FN6O4 and a molecular weight of 498.56 g/mol. Its IUPAC name is 2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide
• PubChem CID: 134474081
• Molecular Formula: C25H31FN6O4
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.24
• IUPAC Name: 2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide
• SMILES: COc1nccc(C)c1NC(=O)c1cc(F)c(-n2nc3n(c2=O)CCCC3)cc1O[C@@H](C)CN(C)C
• InChI: InChI=1S/C25H31FN6O4/c1-15-9-10-27-24(35-5)22(15)28-23(33)17-12-18(26)19(13-20(17)36-16(2)14-30(3)4)32-25(34)31-11-7-6-8-21(31)29-32/h9-10,12-13,16H,6-8,11,14H2,1-5H3,(H,28,33)/t16-/m0/s1
• InChIKey: LZBDPZPXTBXUAJ-INIZCTEOSA-N
• XLogP: 2.80
• TPSA: 103.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide?

The IUPAC name of 2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide (CID 134474081) is 2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide.

What is the SMILES notation for 2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide?

The canonical SMILES for 2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide is COc1nccc(C)c1NC(=O)c1cc(F)c(-n2nc3n(c2=O)CCCC3)cc1O[C@@H](C)CN(C)C.

What is the InChIKey of 2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide?

The InChIKey is LZBDPZPXTBXUAJ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H31FN6O4/c1-15-9-10-27-24(35-5)22(15)28-23(33)17-12-18(26)19(13-20(17)36-16(2)14-30(3)4)32-25(34)31-11-7-6-8-21(31)29-32/h9-10,12-13,16H,6-8,11,14H2,1-5H3,(H,28,33)/t16-/m0/s1.

What are the key properties of 2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide?

2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide has a molecular weight of 498.56 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide is sourced from PubChem (CID 134474081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).