(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;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-naphthalen-2-ylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide

C117H102BrClF7N27O13 — CID 160557767

About (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;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-naphthalen-2-ylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide

(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;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-naphthalen-2-ylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide (PubChem CID 160557767) has the molecular formula C117H102BrClF7N27O13 and a molecular weight of 2342.62 g/mol. Its IUPAC name is (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;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-naphthalen-2-ylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (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;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-naphthalen-2-ylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide
• PubChem CID: 160557767
• Molecular Formula: C117H102BrClF7N27O13
• Molecular Weight: 2342.62 g/mol
• Exact Mass: 2339.69
• IUPAC Name: (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;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-naphthalen-2-ylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc(OCc3ccccc3)cn2)c2ccc(Nc3cncnc3)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc3ccccc3c2)c2ccc(Nc3cncnc3)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/C33H30FN7O4.C31H27FN6O3.C28H23ClF4N6O3.C25H22BrFN8O3/c1-21(42)28-17-40(29-9-7-24(12-27(28)29)38-25-13-35-20-36-14-25)18-32(43)41-16-23(34)11-30(41)33(44)39-31-10-8-26(15-37-31)45-19-22-5-3-2-4-6-22;1-19(39)27-16-37(28-9-8-24(12-26(27)28)35-25-13-33-18-34-14-25)17-30(40)38-15-22(32)11-29(38)31(41)36-23-7-6-20-4-2-3-5-21(20)10-23;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/h2-10,12-15,17,20,23,30,38H,11,16,18-19H2,1H3,(H,37,39,44);2-10,12-14,16,18,22,29,35H,11,15,17H2,1H3,(H,36,41);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)/t23-,30+;22-,29+;16-,24+;15-,21+/m1111/s1
• InChIKey: QYXIQFRNWHSELM-STYDOJKQSA-N
• XLogP: 19.17
• TPSA: 484.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 31
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2342.62
LogP ≤ 5	19.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of (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;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-naphthalen-2-ylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide?

The IUPAC name of (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;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-naphthalen-2-ylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide (CID 160557767) is (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;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-naphthalen-2-ylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (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;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-naphthalen-2-ylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (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;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-naphthalen-2-ylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc(OCc3ccccc3)cn2)c2ccc(Nc3cncnc3)cc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc3ccccc3c2)c2ccc(Nc3cncnc3)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 (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;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-naphthalen-2-ylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide?

The InChIKey is QYXIQFRNWHSELM-STYDOJKQSA-N. The full InChI is InChI=1S/C33H30FN7O4.C31H27FN6O3.C28H23ClF4N6O3.C25H22BrFN8O3/c1-21(42)28-17-40(29-9-7-24(12-27(28)29)38-25-13-35-20-36-14-25)18-32(43)41-16-23(34)11-30(41)33(44)39-31-10-8-26(15-37-31)45-19-22-5-3-2-4-6-22;1-19(39)27-16-37(28-9-8-24(12-26(27)28)35-25-13-33-18-34-14-25)17-30(40)38-15-22(32)11-29(38)31(41)36-23-7-6-20-4-2-3-5-21(20)10-23;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/h2-10,12-15,17,20,23,30,38H,11,16,18-19H2,1H3,(H,37,39,44);2-10,12-14,16,18,22,29,35H,11,15,17H2,1H3,(H,36,41);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)/t23-,30+;22-,29+;16-,24+;15-,21+/m1111/s1.

What are the key properties of (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;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-naphthalen-2-ylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide?

(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;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-naphthalen-2-ylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide has a molecular weight of 2342.62 g/mol, XLogP of 19.17, 31 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (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;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-naphthalen-2-ylpyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 160557767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).