(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(2-fluoropropan-2-yl)-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide

C25H30FN5O4 — CID 166840231

About (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(2-fluoropropan-2-yl)-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(2-fluoropropan-2-yl)-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 166840231) has the molecular formula C25H30FN5O4 and a molecular weight of 483.54 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(2-fluoropropan-2-yl)-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(2-fluoropropan-2-yl)-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
• PubChem CID: 166840231
• Molecular Formula: C25H30FN5O4
• Molecular Weight: 483.54 g/mol
• Exact Mass: 483.23
• IUPAC Name: (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(2-fluoropropan-2-yl)-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N3CC(C(C)(C)F)C[C@H]3C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)cc12
• InChI: InChI=1S/C25H30FN5O4/c1-25(2,26)15-10-20(23(33)29-16(12-27)9-14-7-8-28-22(14)32)31(13-15)24(34)19-11-17-18(30-19)5-4-6-21(17)35-3/h4-6,11,14-16,20,30H,7-10,13H2,1-3H3,(H,28,32)(H,29,33)/t14-,15?,16-,20-/m0/s1
• InChIKey: ZRHCCGQUGMPOAT-YYEZDHSPSA-N
• XLogP: 2.29
• TPSA: 127.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.54
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(2-fluoropropan-2-yl)-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(2-fluoropropan-2-yl)-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide (CID 166840231) is (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(2-fluoropropan-2-yl)-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(2-fluoropropan-2-yl)-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(2-fluoropropan-2-yl)-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide is COc1cccc2[nH]c(C(=O)N3CC(C(C)(C)F)C[C@H]3C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)cc12.

What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(2-fluoropropan-2-yl)-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?

The InChIKey is ZRHCCGQUGMPOAT-YYEZDHSPSA-N. The full InChI is InChI=1S/C25H30FN5O4/c1-25(2,26)15-10-20(23(33)29-16(12-27)9-14-7-8-28-22(14)32)31(13-15)24(34)19-11-17-18(30-19)5-4-6-21(17)35-3/h4-6,11,14-16,20,30H,7-10,13H2,1-3H3,(H,28,32)(H,29,33)/t14-,15?,16-,20-/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(2-fluoropropan-2-yl)-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?

(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(2-fluoropropan-2-yl)-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 483.54 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(2-fluoropropan-2-yl)-1-(4-methoxy-1H-indole-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 166840231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).