(10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-8-[4-(6-phenylmethoxyimidazo[1,2-a]pyridine-5-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide

C41H37ClF3N9O5 — CID 171513549

About (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-8-[4-(6-phenylmethoxyimidazo[1,2-a]pyridine-5-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide

(10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-8-[4-(6-phenylmethoxyimidazo[1,2-a]pyridine-5-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide (PubChem CID 171513549) has the molecular formula C41H37ClF3N9O5 and a molecular weight of 828.25 g/mol. Its IUPAC name is (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-8-[4-(6-phenylmethoxyimidazo[1,2-a]pyridine-5-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide.

Molecular Properties

• Compound Name: (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-8-[4-(6-phenylmethoxyimidazo[1,2-a]pyridine-5-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
• PubChem CID: 171513549
• Molecular Formula: C41H37ClF3N9O5
• Molecular Weight: 828.25 g/mol
• Exact Mass: 827.26
• IUPAC Name: (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-8-[4-(6-phenylmethoxyimidazo[1,2-a]pyridine-5-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
• SMILES: C[C@@H]1C[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2Cl)n2c1c(N1CCN(C(=O)c3c(OCc4ccccc4)ccc4nccn34)CC1)c(=O)n1nc(C3=CCOCC3)nc21
• InChI: InChI=1S/C41H37ClF3N9O5/c1-24-21-30(37(55)47-29-8-7-27(22-28(29)42)41(43,44)45)53-33(24)35(39(57)54-40(53)48-36(49-54)26-11-19-58-20-12-26)50-15-17-51(18-16-50)38(56)34-31(9-10-32-46-13-14-52(32)34)59-23-25-5-3-2-4-6-25/h2-11,13-14,22,24,30H,12,15-21,23H2,1H3,(H,47,55)/t24-,30-/m1/s1
• InChIKey: HAEHJUWAXIDQFY-AYWVHJORSA-N
• XLogP: 6.24
• TPSA: 140.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.25
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-8-[4-(6-phenylmethoxyimidazo[1,2-a]pyridine-5-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?

The IUPAC name of (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-8-[4-(6-phenylmethoxyimidazo[1,2-a]pyridine-5-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide (CID 171513549) is (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-8-[4-(6-phenylmethoxyimidazo[1,2-a]pyridine-5-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide.

What is the SMILES notation for (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-8-[4-(6-phenylmethoxyimidazo[1,2-a]pyridine-5-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?

The canonical SMILES for (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-8-[4-(6-phenylmethoxyimidazo[1,2-a]pyridine-5-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide is C[C@@H]1C[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2Cl)n2c1c(N1CCN(C(=O)c3c(OCc4ccccc4)ccc4nccn34)CC1)c(=O)n1nc(C3=CCOCC3)nc21.

What is the InChIKey of (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-8-[4-(6-phenylmethoxyimidazo[1,2-a]pyridine-5-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?

The InChIKey is HAEHJUWAXIDQFY-AYWVHJORSA-N. The full InChI is InChI=1S/C41H37ClF3N9O5/c1-24-21-30(37(55)47-29-8-7-27(22-28(29)42)41(43,44)45)53-33(24)35(39(57)54-40(53)48-36(49-54)26-11-19-58-20-12-26)50-15-17-51(18-16-50)38(56)34-31(9-10-32-46-13-14-52(32)34)59-23-25-5-3-2-4-6-25/h2-11,13-14,22,24,30H,12,15-21,23H2,1H3,(H,47,55)/t24-,30-/m1/s1.

What are the key properties of (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-8-[4-(6-phenylmethoxyimidazo[1,2-a]pyridine-5-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?

(10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-8-[4-(6-phenylmethoxyimidazo[1,2-a]pyridine-5-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide has a molecular weight of 828.25 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-8-[4-(6-phenylmethoxyimidazo[1,2-a]pyridine-5-carbonyl)piperazin-1-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide is sourced from PubChem (CID 171513549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).