(2S,3R)-N-[cyano(1,7-naphthyridin-5-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

C26H31F3N6O3 — CID 174284805

About (2S,3R)-N-[cyano(1,7-naphthyridin-5-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-N-[cyano(1,7-naphthyridin-5-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 174284805) has the molecular formula C26H31F3N6O3 and a molecular weight of 532.57 g/mol. Its IUPAC name is (2S,3R)-N-[cyano(1,7-naphthyridin-5-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[cyano(1,7-naphthyridin-5-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 174284805
• Molecular Formula: C26H31F3N6O3
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.24
• IUPAC Name: (2S,3R)-N-[cyano(1,7-naphthyridin-5-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: CC(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)[C@@H]1C(=O)NC(C#N)c1cncc2ncccc12
• InChI: InChI=1S/C26H31F3N6O3/c1-14(2)15-8-10-35(23(37)21(25(3,4)5)34-24(38)26(27,28)29)20(15)22(36)33-18(11-30)17-12-31-13-19-16(17)7-6-9-32-19/h6-7,9,12-15,18,20-21H,8,10H2,1-5H3,(H,33,36)(H,34,38)/t15-,18?,20+,21-/m1/s1
• InChIKey: VGUKKICNBWSUDV-WMKRRTRCSA-N
• XLogP: 3.28
• TPSA: 128.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[cyano(1,7-naphthyridin-5-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-N-[cyano(1,7-naphthyridin-5-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 174284805) is (2S,3R)-N-[cyano(1,7-naphthyridin-5-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-N-[cyano(1,7-naphthyridin-5-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-N-[cyano(1,7-naphthyridin-5-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is CC(C)[C@H]1CCN(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)[C@@H]1C(=O)NC(C#N)c1cncc2ncccc12.

What is the InChIKey of (2S,3R)-N-[cyano(1,7-naphthyridin-5-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is VGUKKICNBWSUDV-WMKRRTRCSA-N. The full InChI is InChI=1S/C26H31F3N6O3/c1-14(2)15-8-10-35(23(37)21(25(3,4)5)34-24(38)26(27,28)29)20(15)22(36)33-18(11-30)17-12-31-13-19-16(17)7-6-9-32-19/h6-7,9,12-15,18,20-21H,8,10H2,1-5H3,(H,33,36)(H,34,38)/t15-,18?,20+,21-/m1/s1.

What are the key properties of (2S,3R)-N-[cyano(1,7-naphthyridin-5-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-N-[cyano(1,7-naphthyridin-5-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 532.57 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[cyano(1,7-naphthyridin-5-yl)methyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 174284805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).