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

C24H29F2N5O5S — CID 171829608

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

methyl 3-[[5-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxylate (PubChem CID 171829608) has the molecular formula C24H29F2N5O5S and a molecular weight of 537.59 g/mol. Its IUPAC name is methyl 3-[[5-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[5-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxylate
• PubChem CID: 171829608
• Molecular Formula: C24H29F2N5O5S
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.19
• IUPAC Name: methyl 3-[[5-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxylate
• SMILES: COC(=O)c1c(OCc2cc(C(=O)NC3CC3)ccc2F)nsc1NC(=O)NCCCN1CC[C@@H](F)C1
• InChI: InChI=1S/C24H29F2N5O5S/c1-35-23(33)19-21(36-13-15-11-14(3-6-18(15)26)20(32)28-17-4-5-17)30-37-22(19)29-24(34)27-8-2-9-31-10-7-16(25)12-31/h3,6,11,16-17H,2,4-5,7-10,12-13H2,1H3,(H,28,32)(H2,27,29,34)/t16-/m1/s1
• InChIKey: TZPJZNLLKJASSR-MRXNPFEDSA-N
• XLogP: 3.10
• TPSA: 121.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-fluoropyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxylate?

The IUPAC name of methyl 3-[[5-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxylate (CID 171829608) is methyl 3-[[5-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-[3-[(3R)-3-fluoropyrrolidin-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-fluoropyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxylate?

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

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

The InChIKey is TZPJZNLLKJASSR-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H29F2N5O5S/c1-35-23(33)19-21(36-13-15-11-14(3-6-18(15)26)20(32)28-17-4-5-17)30-37-22(19)29-24(34)27-8-2-9-31-10-7-16(25)12-31/h3,6,11,16-17H,2,4-5,7-10,12-13H2,1H3,(H,28,32)(H2,27,29,34)/t16-/m1/s1.

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

methyl 3-[[5-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxylate has a molecular weight of 537.59 g/mol, XLogP of 3.10, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[5-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 171829608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).