5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid

C28H38FN5O4 — CID 163695391

About 5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid

5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid (PubChem CID 163695391) has the molecular formula C28H38FN5O4 and a molecular weight of 527.64 g/mol. Its IUPAC name is 5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
• PubChem CID: 163695391
• Molecular Formula: C28H38FN5O4
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.29
• IUPAC Name: 5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
• SMILES: NC(CF)C1CCC(C(=O)N2CC[C@@H](N3CCCCC3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1
• InChI: InChI=1S/C28H38FN5O4/c29-16-21(30)17-4-6-18(7-5-17)27(36)34-13-10-24(33-11-2-1-3-12-33)25(34)26(35)31-20-8-9-22-19(14-20)15-23(32-22)28(37)38/h8-9,14-15,17-18,21,24-25,32H,1-7,10-13,16,30H2,(H,31,35)(H,37,38)/t17?,18?,21?,24-,25+/m1/s1
• InChIKey: JWNIWFCBXSSMAN-MREYEKOBSA-N
• XLogP: 3.36
• TPSA: 131.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?

The IUPAC name of 5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid (CID 163695391) is 5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid.

What is the SMILES notation for 5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?

The canonical SMILES for 5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid is NC(CF)C1CCC(C(=O)N2CC[C@@H](N3CCCCC3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1.

What is the InChIKey of 5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?

The InChIKey is JWNIWFCBXSSMAN-MREYEKOBSA-N. The full InChI is InChI=1S/C28H38FN5O4/c29-16-21(30)17-4-6-18(7-5-17)27(36)34-13-10-24(33-11-2-1-3-12-33)25(34)26(35)31-20-8-9-22-19(14-20)15-23(32-22)28(37)38/h8-9,14-15,17-18,21,24-25,32H,1-7,10-13,16,30H2,(H,31,35)(H,37,38)/t17?,18?,21?,24-,25+/m1/s1.

What are the key properties of 5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?

5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 527.64 g/mol, XLogP of 3.36, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 163695391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).