(2S,4R)-4-fluoro-N-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]-1-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide

C30H30F2N6O3 — CID 126641317

About (2S,4R)-4-fluoro-N-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]-1-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]-1-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide (PubChem CID 126641317) has the molecular formula C30H30F2N6O3 and a molecular weight of 560.61 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]-1-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-fluoro-N-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]-1-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 126641317
• Molecular Formula: C30H30F2N6O3
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.23
• IUPAC Name: (2S,4R)-4-fluoro-N-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]-1-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide
• SMILES: CC(O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4c(c3)NCCN4)c2F)c2ccccc12
• InChI: InChI=1S/C30H30F2N6O3/c1-17(39)29-21-5-2-3-8-25(21)38(36-29)16-27(40)37-15-19(31)14-26(37)30(41)35-23-7-4-6-20(28(23)32)18-9-10-22-24(13-18)34-12-11-33-22/h2-10,13,17,19,26,33-34,39H,11-12,14-16H2,1H3,(H,35,41)/t17?,19-,26+/m1/s1
• InChIKey: ZMLIVXMQQPJOTQ-FYYQCFAGSA-N
• XLogP: 4.31
• TPSA: 111.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]-1-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-fluoro-N-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]-1-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide (CID 126641317) is (2S,4R)-4-fluoro-N-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]-1-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-fluoro-N-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]-1-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-fluoro-N-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]-1-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide is CC(O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccc4c(c3)NCCN4)c2F)c2ccccc12.

What is the InChIKey of (2S,4R)-4-fluoro-N-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]-1-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is ZMLIVXMQQPJOTQ-FYYQCFAGSA-N. The full InChI is InChI=1S/C30H30F2N6O3/c1-17(39)29-21-5-2-3-8-25(21)38(36-29)16-27(40)37-15-19(31)14-26(37)30(41)35-23-7-4-6-20(28(23)32)18-9-10-22-24(13-18)34-12-11-33-22/h2-10,13,17,19,26,33-34,39H,11-12,14-16H2,1H3,(H,35,41)/t17?,19-,26+/m1/s1.

What are the key properties of (2S,4R)-4-fluoro-N-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]-1-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-fluoro-N-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]-1-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 560.61 g/mol, XLogP of 4.31, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-fluoro-N-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]-1-[2-[3-(1-hydroxyethyl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126641317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).