N-[[(3aS,4S,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C28H33F3N9O4+ — CID 169306461

About N-[[(3aS,4S,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[[(3aS,4S,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 169306461) has the molecular formula C28H33F3N9O4+ and a molecular weight of 616.63 g/mol. Its IUPAC name is N-[[(3aS,4S,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(3aS,4S,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-4-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 169306461
• Molecular Formula: C28H33F3N9O4+
• Molecular Weight: 616.63 g/mol
• Exact Mass: 616.26
• IUPAC Name: N-[[(3aS,4S,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-4-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: CC1(C)CCOc2c(C(=O)NC3CN4C(N)=N[C@@H](CNC(=O)c5cc(C(F)(F)F)ccn5)C5[NH+]=C(N)NC54[C@@H]3O)cccc21
• InChI: InChI=1S/C28H32F3N9O4/c1-26(2)7-9-44-19-14(4-3-5-15(19)26)22(42)36-18-12-40-25(33)37-17(20-27(40,21(18)41)39-24(32)38-20)11-35-23(43)16-10-13(6-8-34-16)28(29,30)31/h3-6,8,10,17-18,20-21,41H,7,9,11-12H2,1-2H3,(H2,33,37)(H,35,43)(H,36,42)(H3,32,38,39)/p+1/t17-,18?,20?,21+,27?/m0/s1
• InChIKey: ZWWGHZIWQYYNPJ-KROQCXQASA-O
• XLogP: -1.87
• TPSA: 194.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.63
LogP ≤ 5	-1.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4S,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-4-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[[(3aS,4S,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 169306461) is N-[[(3aS,4S,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[[(3aS,4S,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-4-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[[(3aS,4S,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-4-(trifluoromethyl)pyridine-2-carboxamide is CC1(C)CCOc2c(C(=O)NC3CN4C(N)=N[C@@H](CNC(=O)c5cc(C(F)(F)F)ccn5)C5[NH+]=C(N)NC54[C@@H]3O)cccc21.

What is the InChIKey of N-[[(3aS,4S,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-4-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is ZWWGHZIWQYYNPJ-KROQCXQASA-O. The full InChI is InChI=1S/C28H32F3N9O4/c1-26(2)7-9-44-19-14(4-3-5-15(19)26)22(42)36-18-12-40-25(33)37-17(20-27(40,21(18)41)39-24(32)38-20)11-35-23(43)16-10-13(6-8-34-16)28(29,30)31/h3-6,8,10,17-18,20-21,41H,7,9,11-12H2,1-2H3,(H2,33,37)(H,35,43)(H,36,42)(H3,32,38,39)/p+1/t17-,18?,20?,21+,27?/m0/s1.

What are the key properties of N-[[(3aS,4S,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-4-(trifluoromethyl)pyridine-2-carboxamide?

N-[[(3aS,4S,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 616.63 g/mol, XLogP of -1.87, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3aS,4S,10R)-2,6-diamino-9-[(4,4-dimethyl-2,3-dihydrochromene-8-carbonyl)amino]-10-hydroxy-1,3a,4,8,9,10-hexahydropyrrolo[1,2-c]purin-3-ium-4-yl]methyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 169306461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).