5,7-difluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pentan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide

C25H31F3N4O4 — CID 170450299

About 5,7-difluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pentan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide

5,7-difluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pentan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide (PubChem CID 170450299) has the molecular formula C25H31F3N4O4 and a molecular weight of 508.54 g/mol. Its IUPAC name is 5,7-difluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pentan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5,7-difluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pentan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 170450299
• Molecular Formula: C25H31F3N4O4
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.23
• IUPAC Name: 5,7-difluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pentan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
• SMILES: CCC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC(C)(C)F)NC(=O)c1cc2cc(F)cc(F)c2[nH]1
• InChI: InChI=1S/C25H31F3N4O4/c1-4-20(33)17(9-13-6-5-7-29-22(13)34)31-24(36)19(12-25(2,3)28)32-23(35)18-10-14-8-15(26)11-16(27)21(14)30-18/h8,10-11,13,17,19,30H,4-7,9,12H2,1-3H3,(H,29,34)(H,31,36)(H,32,35)/t13-,17-,19-/m0/s1
• InChIKey: SEGMTBJZXYLZOT-IXDGSTSKSA-N
• XLogP: 3.06
• TPSA: 120.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pentan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide?

The IUPAC name of 5,7-difluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pentan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide (CID 170450299) is 5,7-difluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pentan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for 5,7-difluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pentan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide?

The canonical SMILES for 5,7-difluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pentan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide is CCC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC(C)(C)F)NC(=O)c1cc2cc(F)cc(F)c2[nH]1.

What is the InChIKey of 5,7-difluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pentan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide?

The InChIKey is SEGMTBJZXYLZOT-IXDGSTSKSA-N. The full InChI is InChI=1S/C25H31F3N4O4/c1-4-20(33)17(9-13-6-5-7-29-22(13)34)31-24(36)19(12-25(2,3)28)32-23(35)18-10-14-8-15(26)11-16(27)21(14)30-18/h8,10-11,13,17,19,30H,4-7,9,12H2,1-3H3,(H,29,34)(H,31,36)(H,32,35)/t13-,17-,19-/m0/s1.

What are the key properties of 5,7-difluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pentan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide?

5,7-difluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pentan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 508.54 g/mol, XLogP of 3.06, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-difluoro-N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pentan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 170450299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).