methyl 2-[(3S,4R)-4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylate

C18H21ClFIN4O4S — CID 70868864

About methyl 2-[(3S,4R)-4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylate

methyl 2-[(3S,4R)-4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylate (PubChem CID 70868864) has the molecular formula C18H21ClFIN4O4S and a molecular weight of 570.81 g/mol. Its IUPAC name is methyl 2-[(3S,4R)-4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(3S,4R)-4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylate
• PubChem CID: 70868864
• Molecular Formula: C18H21ClFIN4O4S
• Molecular Weight: 570.81 g/mol
• Exact Mass: 570.00
• IUPAC Name: methyl 2-[(3S,4R)-4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylate
• SMILES: COCc1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(I)c3Cl)[C@@H](F)C2)sc1C(=O)OC
• InChI: InChI=1S/C18H21ClFIN4O4S/c1-8-13(21)12(19)14(22-8)16(26)23-10-4-5-25(6-9(10)20)18-24-11(7-28-2)15(30-18)17(27)29-3/h9-10,22H,4-7H2,1-3H3,(H,23,26)/t9-,10+/m0/s1
• InChIKey: NLNFQGZFYLXQGH-VHSXEESVSA-N
• XLogP: 3.32
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.81
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4R)-4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[(3S,4R)-4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylate (CID 70868864) is methyl 2-[(3S,4R)-4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[(3S,4R)-4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[(3S,4R)-4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylate is COCc1nc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(I)c3Cl)[C@@H](F)C2)sc1C(=O)OC.

What is the InChIKey of methyl 2-[(3S,4R)-4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylate?

The InChIKey is NLNFQGZFYLXQGH-VHSXEESVSA-N. The full InChI is InChI=1S/C18H21ClFIN4O4S/c1-8-13(21)12(19)14(22-8)16(26)23-10-4-5-25(6-9(10)20)18-24-11(7-28-2)15(30-18)17(27)29-3/h9-10,22H,4-7H2,1-3H3,(H,23,26)/t9-,10+/m0/s1.

What are the key properties of methyl 2-[(3S,4R)-4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylate?

methyl 2-[(3S,4R)-4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 570.81 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S,4R)-4-[(3-chloro-4-iodo-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 70868864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).