(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[3-(1,3-thiazol-2-ylamino)isoquinolin-1-yl]methyl]piperidine-4-carboxylic acid

C27H26ClFN4O2S — CID 137319633

About (2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[3-(1,3-thiazol-2-ylamino)isoquinolin-1-yl]methyl]piperidine-4-carboxylic acid

(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[3-(1,3-thiazol-2-ylamino)isoquinolin-1-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 137319633) has the molecular formula C27H26ClFN4O2S and a molecular weight of 525.05 g/mol. Its IUPAC name is (2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[3-(1,3-thiazol-2-ylamino)isoquinolin-1-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[3-(1,3-thiazol-2-ylamino)isoquinolin-1-yl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 137319633
• Molecular Formula: C27H26ClFN4O2S
• Molecular Weight: 525.05 g/mol
• Exact Mass: 524.14
• IUPAC Name: (2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[3-(1,3-thiazol-2-ylamino)isoquinolin-1-yl]methyl]piperidine-4-carboxylic acid
• SMILES: C[C@H]1C[C@](Cc2nc(Nc3nccs3)cc3ccccc23)(C(=O)O)CCN1Cc1cccc(Cl)c1F
• InChI: InChI=1S/C27H26ClFN4O2S/c1-17-14-27(25(34)35,9-11-33(17)16-19-6-4-8-21(28)24(19)29)15-22-20-7-3-2-5-18(20)13-23(31-22)32-26-30-10-12-36-26/h2-8,10,12-13,17H,9,11,14-16H2,1H3,(H,34,35)(H,30,31,32)/t17-,27+/m0/s1
• InChIKey: GKVNGMCPNCGMBE-CBZJRKILSA-N
• XLogP: 6.53
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.05
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[3-(1,3-thiazol-2-ylamino)isoquinolin-1-yl]methyl]piperidine-4-carboxylic acid?

The IUPAC name of (2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[3-(1,3-thiazol-2-ylamino)isoquinolin-1-yl]methyl]piperidine-4-carboxylic acid (CID 137319633) is (2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[3-(1,3-thiazol-2-ylamino)isoquinolin-1-yl]methyl]piperidine-4-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[3-(1,3-thiazol-2-ylamino)isoquinolin-1-yl]methyl]piperidine-4-carboxylic acid?

The canonical SMILES for (2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[3-(1,3-thiazol-2-ylamino)isoquinolin-1-yl]methyl]piperidine-4-carboxylic acid is C[C@H]1C[C@](Cc2nc(Nc3nccs3)cc3ccccc23)(C(=O)O)CCN1Cc1cccc(Cl)c1F.

What is the InChIKey of (2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[3-(1,3-thiazol-2-ylamino)isoquinolin-1-yl]methyl]piperidine-4-carboxylic acid?

The InChIKey is GKVNGMCPNCGMBE-CBZJRKILSA-N. The full InChI is InChI=1S/C27H26ClFN4O2S/c1-17-14-27(25(34)35,9-11-33(17)16-19-6-4-8-21(28)24(19)29)15-22-20-7-3-2-5-18(20)13-23(31-22)32-26-30-10-12-36-26/h2-8,10,12-13,17H,9,11,14-16H2,1H3,(H,34,35)(H,30,31,32)/t17-,27+/m0/s1.

What are the key properties of (2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[3-(1,3-thiazol-2-ylamino)isoquinolin-1-yl]methyl]piperidine-4-carboxylic acid?

(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[3-(1,3-thiazol-2-ylamino)isoquinolin-1-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 525.05 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[3-(1,3-thiazol-2-ylamino)isoquinolin-1-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 137319633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).