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

C19H19Cl2FN6O3S2 — CID 25222817

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

methyl 4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 25222817) has the molecular formula C19H19Cl2FN6O3S2 and a molecular weight of 533.44 g/mol. Its IUPAC name is methyl 4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate
• PubChem CID: 25222817
• Molecular Formula: C19H19Cl2FN6O3S2
• Molecular Weight: 533.44 g/mol
• Exact Mass: 532.03
• IUPAC Name: methyl 4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)nc1-c1csc(N)n1
• InChI: InChI=1S/C19H19Cl2FN6O3S2/c1-7-11(20)12(21)14(24-7)16(29)25-9-3-4-28(5-8(9)22)19-27-13(10-6-32-18(23)26-10)15(33-19)17(30)31-2/h6,8-9,24H,3-5H2,1-2H3,(H2,23,26)(H,25,29)/t8-,9+/m0/s1
• InChIKey: SNGPLFSOPBFGCU-DTWKUNHWSA-N
• XLogP: 3.93
• TPSA: 126.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.44
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate (CID 25222817) is methyl 4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for methyl 4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)nc1-c1csc(N)n1.

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

The InChIKey is SNGPLFSOPBFGCU-DTWKUNHWSA-N. The full InChI is InChI=1S/C19H19Cl2FN6O3S2/c1-7-11(20)12(21)14(24-7)16(29)25-9-3-4-28(5-8(9)22)19-27-13(10-6-32-18(23)26-10)15(33-19)17(30)31-2/h6,8-9,24H,3-5H2,1-2H3,(H2,23,26)(H,25,29)/t8-,9+/m0/s1.

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

methyl 4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 533.44 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 25222817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).