methyl 3-[[5-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxylate

C24H30FN5O6S — CID 171829819

About methyl 3-[[5-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxylate

methyl 3-[[5-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxylate (PubChem CID 171829819) has the molecular formula C24H30FN5O6S and a molecular weight of 535.60 g/mol. Its IUPAC name is methyl 3-[[5-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[5-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxylate
• PubChem CID: 171829819
• Molecular Formula: C24H30FN5O6S
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.19
• IUPAC Name: methyl 3-[[5-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxylate
• SMILES: COC(=O)c1c(OCc2cc(C(=O)NC3CC3)ccc2F)nsc1NC(=O)NCCCN1CC[C@@H](O)C1
• InChI: InChI=1S/C24H30FN5O6S/c1-35-23(33)19-21(36-13-15-11-14(3-6-18(15)25)20(32)27-16-4-5-16)29-37-22(19)28-24(34)26-8-2-9-30-10-7-17(31)12-30/h3,6,11,16-17,31H,2,4-5,7-10,12-13H2,1H3,(H,27,32)(H2,26,28,34)/t17-/m1/s1
• InChIKey: ZIYIYJHAZSDXTR-QGZVFWFLSA-N
• XLogP: 2.12
• TPSA: 142.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxylate?

The IUPAC name of methyl 3-[[5-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxylate (CID 171829819) is methyl 3-[[5-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxylate.

What is the SMILES notation for methyl 3-[[5-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxylate?

The canonical SMILES for methyl 3-[[5-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxylate is COC(=O)c1c(OCc2cc(C(=O)NC3CC3)ccc2F)nsc1NC(=O)NCCCN1CC[C@@H](O)C1.

What is the InChIKey of methyl 3-[[5-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxylate?

The InChIKey is ZIYIYJHAZSDXTR-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H30FN5O6S/c1-35-23(33)19-21(36-13-15-11-14(3-6-18(15)25)20(32)27-16-4-5-16)29-37-22(19)28-24(34)26-8-2-9-30-10-7-17(31)12-30/h3,6,11,16-17,31H,2,4-5,7-10,12-13H2,1H3,(H,27,32)(H2,26,28,34)/t17-/m1/s1.

What are the key properties of methyl 3-[[5-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxylate?

methyl 3-[[5-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxylate has a molecular weight of 535.60 g/mol, XLogP of 2.12, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[5-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 171829819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).