1-[(4S)-5-[5-(2,2-dimethyloxan-4-yl)-1-(3-methyltriazol-4-yl)sulfonylindole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one

C45H45F2N11O5S — CID 178096450

About 1-[(4S)-5-[5-(2,2-dimethyloxan-4-yl)-1-(3-methyltriazol-4-yl)sulfonylindole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one

1-[(4S)-5-[5-(2,2-dimethyloxan-4-yl)-1-(3-methyltriazol-4-yl)sulfonylindole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one (PubChem CID 178096450) has the molecular formula C45H45F2N11O5S and a molecular weight of 889.99 g/mol. Its IUPAC name is 1-[(4S)-5-[5-(2,2-dimethyloxan-4-yl)-1-(3-methyltriazol-4-yl)sulfonylindole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one.

Molecular Properties

• Compound Name: 1-[(4S)-5-[5-(2,2-dimethyloxan-4-yl)-1-(3-methyltriazol-4-yl)sulfonylindole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
• PubChem CID: 178096450
• Molecular Formula: C45H45F2N11O5S
• Molecular Weight: 889.99 g/mol
• Exact Mass: 889.33
• IUPAC Name: 1-[(4S)-5-[5-(2,2-dimethyloxan-4-yl)-1-(3-methyltriazol-4-yl)sulfonylindole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
• SMILES: Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@H](C)N(C(=O)c2cc4cc(C5CCOC(C)(C)C5)ccc4n2S(=O)(=O)c2cnnn2C)CC3)cc(C)c1F
• InChI: InChI=1S/C45H45F2N11O5S/c1-25-18-31(19-26(2)40(25)46)57-42(56-16-15-55(44(56)60)36-11-10-35-32(41(36)47)23-49-52(35)6)39-27(3)54(14-12-33(39)50-57)43(59)37-21-30-20-28(29-13-17-63-45(4,5)22-29)8-9-34(30)58(37)64(61,62)38-24-48-51-53(38)7/h8-11,15-16,18-21,23-24,27,29H,12-14,17,22H2,1-7H3/t27-,29?/m0/s1
• InChIKey: GGPBDKINFPSPBH-BVOOQYFDSA-N
• XLogP: 6.35
• TPSA: 161.89 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.99
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-5-[5-(2,2-dimethyloxan-4-yl)-1-(3-methyltriazol-4-yl)sulfonylindole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?

The IUPAC name of 1-[(4S)-5-[5-(2,2-dimethyloxan-4-yl)-1-(3-methyltriazol-4-yl)sulfonylindole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one (CID 178096450) is 1-[(4S)-5-[5-(2,2-dimethyloxan-4-yl)-1-(3-methyltriazol-4-yl)sulfonylindole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one.

What is the SMILES notation for 1-[(4S)-5-[5-(2,2-dimethyloxan-4-yl)-1-(3-methyltriazol-4-yl)sulfonylindole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?

The canonical SMILES for 1-[(4S)-5-[5-(2,2-dimethyloxan-4-yl)-1-(3-methyltriazol-4-yl)sulfonylindole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@H](C)N(C(=O)c2cc4cc(C5CCOC(C)(C)C5)ccc4n2S(=O)(=O)c2cnnn2C)CC3)cc(C)c1F.

What is the InChIKey of 1-[(4S)-5-[5-(2,2-dimethyloxan-4-yl)-1-(3-methyltriazol-4-yl)sulfonylindole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?

The InChIKey is GGPBDKINFPSPBH-BVOOQYFDSA-N. The full InChI is InChI=1S/C45H45F2N11O5S/c1-25-18-31(19-26(2)40(25)46)57-42(56-16-15-55(44(56)60)36-11-10-35-32(41(36)47)23-49-52(35)6)39-27(3)54(14-12-33(39)50-57)43(59)37-21-30-20-28(29-13-17-63-45(4,5)22-29)8-9-34(30)58(37)64(61,62)38-24-48-51-53(38)7/h8-11,15-16,18-21,23-24,27,29H,12-14,17,22H2,1-7H3/t27-,29?/m0/s1.

What are the key properties of 1-[(4S)-5-[5-(2,2-dimethyloxan-4-yl)-1-(3-methyltriazol-4-yl)sulfonylindole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?

1-[(4S)-5-[5-(2,2-dimethyloxan-4-yl)-1-(3-methyltriazol-4-yl)sulfonylindole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one has a molecular weight of 889.99 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-5-[5-(2,2-dimethyloxan-4-yl)-1-(3-methyltriazol-4-yl)sulfonylindole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one is sourced from PubChem (CID 178096450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).