1-[(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(1,3-benzothiazol-6-yl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-chloro-2-(trifluoromethyl)phenyl]-4-fluoropyrrolidine-2-carboxamide

C83H71BrClF6N19O9S — CID 158983478

About 1-[(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(1,3-benzothiazol-6-yl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-chloro-2-(trifluoromethyl)phenyl]-4-fluoropyrrolidine-2-carboxamide

1-[(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(1,3-benzothiazol-6-yl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-chloro-2-(trifluoromethyl)phenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 158983478) has the molecular formula C83H71BrClF6N19O9S and a molecular weight of 1740.02 g/mol. Its IUPAC name is 1-[(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(1,3-benzothiazol-6-yl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-chloro-2-(trifluoromethyl)phenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(1,3-benzothiazol-6-yl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-chloro-2-(trifluoromethyl)phenyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 158983478
• Molecular Formula: C83H71BrClF6N19O9S
• Molecular Weight: 1740.02 g/mol
• Exact Mass: 1737.42
• IUPAC Name: 1-[(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(1,3-benzothiazol-6-yl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-chloro-2-(trifluoromethyl)phenyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2ccc3ncsc3c2)c2ccc(Nc3cccnc3)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Cl)c2C(F)(F)F)c2ccc(Nc3cncnc3)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(Nc3cncnc3)cc12
• InChI: InChI=1S/C30H26FN5O3S.C28H23ClF4N6O3.C25H22BrFN8O3/c1-18(37)24-15-35(26-7-5-21(12-23(24)26)34-22-3-2-8-32-13-22)16-30(39)36-14-20(31)11-27(36)28(38)9-19-4-6-25-29(10-19)40-17-33-25;1-15(40)20-12-38(23-6-5-17(8-19(20)23)36-18-9-34-14-35-10-18)13-25(41)39-11-16(30)7-24(39)27(42)37-22-4-2-3-21(29)26(22)28(31,32)33;1-14(36)19-11-34(20-3-2-16(5-18(19)20)31-17-6-29-13-30-7-17)12-24(37)35-10-15(27)4-21(35)25(38)33-23-9-28-8-22(26)32-23/h2-8,10,12-13,15,17,20,27,34H,9,11,14,16H2,1H3;2-6,8-10,12,14,16,24,36H,7,11,13H2,1H3,(H,37,42);2-3,5-9,11,13,15,21,31H,4,10,12H2,1H3,(H,32,33,38)/t20-,27+;16-,24+;15-,21+/m111/s1
• InChIKey: JPGYHNCDLACYAG-KUIMKGCISA-N
• XLogP: 14.48
• TPSA: 341.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1740.02
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(1,3-benzothiazol-6-yl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-chloro-2-(trifluoromethyl)phenyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(1,3-benzothiazol-6-yl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-chloro-2-(trifluoromethyl)phenyl]-4-fluoropyrrolidine-2-carboxamide (CID 158983478) is 1-[(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(1,3-benzothiazol-6-yl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-chloro-2-(trifluoromethyl)phenyl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(1,3-benzothiazol-6-yl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-chloro-2-(trifluoromethyl)phenyl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(1,3-benzothiazol-6-yl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-chloro-2-(trifluoromethyl)phenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2ccc3ncsc3c2)c2ccc(Nc3cccnc3)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Cl)c2C(F)(F)F)c2ccc(Nc3cncnc3)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Br)n2)c2ccc(Nc3cncnc3)cc12.

What is the InChIKey of 1-[(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(1,3-benzothiazol-6-yl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-chloro-2-(trifluoromethyl)phenyl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is JPGYHNCDLACYAG-KUIMKGCISA-N. The full InChI is InChI=1S/C30H26FN5O3S.C28H23ClF4N6O3.C25H22BrFN8O3/c1-18(37)24-15-35(26-7-5-21(12-23(24)26)34-22-3-2-8-32-13-22)16-30(39)36-14-20(31)11-27(36)28(38)9-19-4-6-25-29(10-19)40-17-33-25;1-15(40)20-12-38(23-6-5-17(8-19(20)23)36-18-9-34-14-35-10-18)13-25(41)39-11-16(30)7-24(39)27(42)37-22-4-2-3-21(29)26(22)28(31,32)33;1-14(36)19-11-34(20-3-2-16(5-18(19)20)31-17-6-29-13-30-7-17)12-24(37)35-10-15(27)4-21(35)25(38)33-23-9-28-8-22(26)32-23/h2-8,10,12-13,15,17,20,27,34H,9,11,14,16H2,1H3;2-6,8-10,12,14,16,24,36H,7,11,13H2,1H3,(H,37,42);2-3,5-9,11,13,15,21,31H,4,10,12H2,1H3,(H,32,33,38)/t20-,27+;16-,24+;15-,21+/m111/s1.

What are the key properties of 1-[(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(1,3-benzothiazol-6-yl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-chloro-2-(trifluoromethyl)phenyl]-4-fluoropyrrolidine-2-carboxamide?

1-[(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(1,3-benzothiazol-6-yl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-chloro-2-(trifluoromethyl)phenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 1740.02 g/mol, XLogP of 14.48, 22 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-1-[2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(1,3-benzothiazol-6-yl)ethanone;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(6-bromopyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[3-chloro-2-(trifluoromethyl)phenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 158983478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).