2-[6-[4-[[4-[[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]methoxymethyl]phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-[(Z)-prop-1-enyl]pentanamide

C53H61F3N10O4 — CID 174280062

About 2-[6-[4-[[4-[[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]methoxymethyl]phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-[(Z)-prop-1-enyl]pentanamide

2-[6-[4-[[4-[[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]methoxymethyl]phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-[(Z)-prop-1-enyl]pentanamide (PubChem CID 174280062) has the molecular formula C53H61F3N10O4 and a molecular weight of 959.13 g/mol. Its IUPAC name is 2-[6-[4-[[4-[[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]methoxymethyl]phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-[(Z)-prop-1-enyl]pentanamide.

Molecular Properties

• Compound Name: 2-[6-[4-[[4-[[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]methoxymethyl]phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-[(Z)-prop-1-enyl]pentanamide
• PubChem CID: 174280062
• Molecular Formula: C53H61F3N10O4
• Molecular Weight: 959.13 g/mol
• Exact Mass: 958.48
• IUPAC Name: 2-[6-[4-[[4-[[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]methoxymethyl]phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-[(Z)-prop-1-enyl]pentanamide
• SMILES: C/C=C\NC(=O)C(CCC)N1Cc2cc(N3CCN(Cc4ccc(COCC5CCN(Cc6cc(C(F)(F)F)c7cn(-c8cccc(Cc9nncn9C)c8)c(=O)n7c6)CC5)cc4)CC3)ccc2C1=O
• InChI: InChI=1S/C53H61F3N10O4/c1-4-7-47(50(67)57-18-5-2)65-32-42-28-43(14-15-45(42)51(65)68)63-23-21-62(22-24-63)29-37-10-12-38(13-11-37)34-70-35-39-16-19-61(20-17-39)30-41-26-46(53(54,55)56)48-33-64(52(69)66(48)31-41)44-9-6-8-40(25-44)27-49-59-58-36-60(49)3/h5-6,8-15,18,25-26,28,31,33,36,39,47H,4,7,16-17,19-24,27,29-30,32,34-35H2,1-3H3,(H,57,67)/b18-5-
• InChIKey: HPVHKZLBSKYPPO-DVZOWYKESA-N
• XLogP: 7.35
• TPSA: 125.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.13
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[[4-[[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]methoxymethyl]phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-[(Z)-prop-1-enyl]pentanamide?

The IUPAC name of 2-[6-[4-[[4-[[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]methoxymethyl]phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-[(Z)-prop-1-enyl]pentanamide (CID 174280062) is 2-[6-[4-[[4-[[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]methoxymethyl]phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-[(Z)-prop-1-enyl]pentanamide.

What is the SMILES notation for 2-[6-[4-[[4-[[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]methoxymethyl]phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-[(Z)-prop-1-enyl]pentanamide?

The canonical SMILES for 2-[6-[4-[[4-[[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]methoxymethyl]phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-[(Z)-prop-1-enyl]pentanamide is C/C=C\NC(=O)C(CCC)N1Cc2cc(N3CCN(Cc4ccc(COCC5CCN(Cc6cc(C(F)(F)F)c7cn(-c8cccc(Cc9nncn9C)c8)c(=O)n7c6)CC5)cc4)CC3)ccc2C1=O.

What is the InChIKey of 2-[6-[4-[[4-[[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]methoxymethyl]phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-[(Z)-prop-1-enyl]pentanamide?

The InChIKey is HPVHKZLBSKYPPO-DVZOWYKESA-N. The full InChI is InChI=1S/C53H61F3N10O4/c1-4-7-47(50(67)57-18-5-2)65-32-42-28-43(14-15-45(42)51(65)68)63-23-21-62(22-24-63)29-37-10-12-38(13-11-37)34-70-35-39-16-19-61(20-17-39)30-41-26-46(53(54,55)56)48-33-64(52(69)66(48)31-41)44-9-6-8-40(25-44)27-49-59-58-36-60(49)3/h5-6,8-15,18,25-26,28,31,33,36,39,47H,4,7,16-17,19-24,27,29-30,32,34-35H2,1-3H3,(H,57,67)/b18-5-.

What are the key properties of 2-[6-[4-[[4-[[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]methoxymethyl]phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-[(Z)-prop-1-enyl]pentanamide?

2-[6-[4-[[4-[[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]methoxymethyl]phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-[(Z)-prop-1-enyl]pentanamide has a molecular weight of 959.13 g/mol, XLogP of 7.35, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[[4-[[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]methoxymethyl]phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-[(Z)-prop-1-enyl]pentanamide is sourced from PubChem (CID 174280062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).