(3S)-3-[[4-[2-[5-[[cyclopropyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C30H32FN7O5S — CID 135327136

About (3S)-3-[[4-[2-[5-[[cyclopropyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

(3S)-3-[[4-[2-[5-[[cyclopropyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 135327136) has the molecular formula C30H32FN7O5S and a molecular weight of 621.70 g/mol. Its IUPAC name is (3S)-3-[[4-[2-[5-[[cyclopropyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-[[4-[2-[5-[[cyclopropyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 135327136
• Molecular Formula: C30H32FN7O5S
• Molecular Weight: 621.70 g/mol
• Exact Mass: 621.22
• IUPAC Name: (3S)-3-[[4-[2-[5-[[cyclopropyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• SMILES: Cc1ccc2c(NS(=O)(=O)N(C)C3CC3)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)O)C2)n1
• InChI: InChI=1S/C30H32FN7O5S/c1-18-7-10-21-22(11-12-24(31)26(21)36-44(41,42)37(2)20-8-9-20)27(18)43-28-23(6-3-14-32-28)25-13-15-33-29(35-25)34-19-5-4-16-38(17-19)30(39)40/h3,6-7,10-15,19-20,36H,4-5,8-9,16-17H2,1-2H3,(H,39,40)(H,33,34,35)/t19-/m0/s1
• InChIKey: CRRWGTJEPBSIGP-IBGZPJMESA-N
• XLogP: 5.24
• TPSA: 149.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.70
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[2-[5-[[cyclopropyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The IUPAC name of (3S)-3-[[4-[2-[5-[[cyclopropyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 135327136) is (3S)-3-[[4-[2-[5-[[cyclopropyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

What is the SMILES notation for (3S)-3-[[4-[2-[5-[[cyclopropyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The canonical SMILES for (3S)-3-[[4-[2-[5-[[cyclopropyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is Cc1ccc2c(NS(=O)(=O)N(C)C3CC3)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)O)C2)n1.

What is the InChIKey of (3S)-3-[[4-[2-[5-[[cyclopropyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The InChIKey is CRRWGTJEPBSIGP-IBGZPJMESA-N. The full InChI is InChI=1S/C30H32FN7O5S/c1-18-7-10-21-22(11-12-24(31)26(21)36-44(41,42)37(2)20-8-9-20)27(18)43-28-23(6-3-14-32-28)25-13-15-33-29(35-25)34-19-5-4-16-38(17-19)30(39)40/h3,6-7,10-15,19-20,36H,4-5,8-9,16-17H2,1-2H3,(H,39,40)(H,33,34,35)/t19-/m0/s1.

What are the key properties of (3S)-3-[[4-[2-[5-[[cyclopropyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

(3S)-3-[[4-[2-[5-[[cyclopropyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 621.70 g/mol, XLogP of 5.24, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[4-[2-[5-[[cyclopropyl(methyl)sulfamoyl]amino]-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 135327136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).