bis(2-[2-[(1S,5R)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide);3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide;2-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide

C93H93F14N11O10 — CID 159128433

About bis(2-[2-[(1S,5R)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide);3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide;2-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide

bis(2-[2-[(1S,5R)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide);3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide;2-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide (PubChem CID 159128433) has the molecular formula C93H93F14N11O10 and a molecular weight of 1790.81 g/mol. Its IUPAC name is bis(2-[2-[(1S,5R)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide);3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide;2-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: bis(2-[2-[(1S,5R)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide);3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide;2-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide
• PubChem CID: 159128433
• Molecular Formula: C93H93F14N11O10
• Molecular Weight: 1790.81 g/mol
• Exact Mass: 1789.69
• IUPAC Name: bis(2-[2-[(1S,5R)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide);3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide;2-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide
• SMILES: C=C(N1CCC(O)CC1)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccn1.C=C(N1[C@@H]2CC[C@H]1CC(O)C2)C(F)(F)c1cc(C(=O)Nc2cc(C)c(F)c(F)c2)ccc1F.CC(=O)C1C[C@H]2CC[C@@H](C1)N2C(=O)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccn1.CC(=O)C1C[C@H]2CC[C@@H](C1)N2C(=O)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccn1
• InChI: InChI=1S/C24H23F5N2O2.2C24H24F3N3O3.C21H22F3N3O2/c1-12-7-15(9-21(26)22(12)27)30-23(33)14-3-6-20(25)19(8-14)24(28,29)13(2)31-16-4-5-17(31)11-18(32)10-16;2*1-13-9-17(3-6-20(13)25)29-22(32)15-7-8-28-21(12-15)24(26,27)23(33)30-18-4-5-19(30)11-16(10-18)14(2)31;1-13-11-16(3-4-18(13)22)26-20(29)15-5-8-25-19(12-15)21(23,24)14(2)27-9-6-17(28)7-10-27/h3,6-9,16-18,32H,2,4-5,10-11H2,1H3,(H,30,33);2*3,6-9,12,16,18-19H,4-5,10-11H2,1-2H3,(H,29,32);3-5,8,11-12,17,28H,2,6-7,9-10H2,1H3,(H,26,29)/t16-,17+,18?;2*16?,18-,19+
• InChIKey: KGOOFGBJKHWKKA-BJGYEKLTSA-N
• XLogP: 17.57
• TPSA: 276.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1790.81
LogP ≤ 5	17.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of bis(2-[2-[(1S,5R)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide);3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide;2-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide?

The IUPAC name of bis(2-[2-[(1S,5R)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide);3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide;2-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide (CID 159128433) is bis(2-[2-[(1S,5R)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide);3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide;2-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide.

What is the SMILES notation for bis(2-[2-[(1S,5R)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide);3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide;2-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide?

The canonical SMILES for bis(2-[2-[(1S,5R)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide);3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide;2-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide is C=C(N1CCC(O)CC1)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccn1.C=C(N1[C@@H]2CC[C@H]1CC(O)C2)C(F)(F)c1cc(C(=O)Nc2cc(C)c(F)c(F)c2)ccc1F.CC(=O)C1C[C@H]2CC[C@@H](C1)N2C(=O)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccn1.CC(=O)C1C[C@H]2CC[C@@H](C1)N2C(=O)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccn1.

What is the InChIKey of bis(2-[2-[(1S,5R)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide);3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide;2-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide?

The InChIKey is KGOOFGBJKHWKKA-BJGYEKLTSA-N. The full InChI is InChI=1S/C24H23F5N2O2.2C24H24F3N3O3.C21H22F3N3O2/c1-12-7-15(9-21(26)22(12)27)30-23(33)14-3-6-20(25)19(8-14)24(28,29)13(2)31-16-4-5-17(31)11-18(32)10-16;2*1-13-9-17(3-6-20(13)25)29-22(32)15-7-8-28-21(12-15)24(26,27)23(33)30-18-4-5-19(30)11-16(10-18)14(2)31;1-13-11-16(3-4-18(13)22)26-20(29)15-5-8-25-19(12-15)21(23,24)14(2)27-9-6-17(28)7-10-27/h3,6-9,16-18,32H,2,4-5,10-11H2,1H3,(H,30,33);2*3,6-9,12,16,18-19H,4-5,10-11H2,1-2H3,(H,29,32);3-5,8,11-12,17,28H,2,6-7,9-10H2,1H3,(H,26,29)/t16-,17+,18?;2*16?,18-,19+;.

What are the key properties of bis(2-[2-[(1S,5R)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide);3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide;2-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide?

bis(2-[2-[(1S,5R)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide);3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide;2-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide has a molecular weight of 1790.81 g/mol, XLogP of 17.57, 20 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[2-[(1S,5R)-3-acetyl-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide);3-[1,1-difluoro-2-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-enyl]-N-(3,4-difluoro-5-methylphenyl)-4-fluorobenzamide;2-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide is sourced from PubChem (CID 159128433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).