2-[(2-fluorophenyl)methyl-methylamino]-1-[(2R)-2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]ethanone

C23H26FN5OS — CID 95832847

About 2-[(2-fluorophenyl)methyl-methylamino]-1-[(2R)-2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]ethanone

2-[(2-fluorophenyl)methyl-methylamino]-1-[(2R)-2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]ethanone (PubChem CID 95832847) has the molecular formula C23H26FN5OS and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl-methylamino]-1-[(2R)-2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(2-fluorophenyl)methyl-methylamino]-1-[(2R)-2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]ethanone
• PubChem CID: 95832847
• Molecular Formula: C23H26FN5OS
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.18
• IUPAC Name: 2-[(2-fluorophenyl)methyl-methylamino]-1-[(2R)-2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]ethanone
• SMILES: Cc1cc(Nc2nccs2)cc([C@H]2CCCN2C(=O)CN(C)Cc2ccccc2F)n1
• InChI: InChI=1S/C23H26FN5OS/c1-16-12-18(27-23-25-9-11-31-23)13-20(26-16)21-8-5-10-29(21)22(30)15-28(2)14-17-6-3-4-7-19(17)24/h3-4,6-7,9,11-13,21H,5,8,10,14-15H2,1-2H3,(H,25,26,27)/t21-/m1/s1
• InChIKey: KNUWOYIOJKQPBP-OAQYLSRUSA-N
• XLogP: 4.52
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl-methylamino]-1-[(2R)-2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[(2-fluorophenyl)methyl-methylamino]-1-[(2R)-2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]ethanone (CID 95832847) is 2-[(2-fluorophenyl)methyl-methylamino]-1-[(2R)-2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[(2-fluorophenyl)methyl-methylamino]-1-[(2R)-2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[(2-fluorophenyl)methyl-methylamino]-1-[(2R)-2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]ethanone is Cc1cc(Nc2nccs2)cc([C@H]2CCCN2C(=O)CN(C)Cc2ccccc2F)n1.

What is the InChIKey of 2-[(2-fluorophenyl)methyl-methylamino]-1-[(2R)-2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]ethanone?

The InChIKey is KNUWOYIOJKQPBP-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H26FN5OS/c1-16-12-18(27-23-25-9-11-31-23)13-20(26-16)21-8-5-10-29(21)22(30)15-28(2)14-17-6-3-4-7-19(17)24/h3-4,6-7,9,11-13,21H,5,8,10,14-15H2,1-2H3,(H,25,26,27)/t21-/m1/s1.

What are the key properties of 2-[(2-fluorophenyl)methyl-methylamino]-1-[(2R)-2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]ethanone?

2-[(2-fluorophenyl)methyl-methylamino]-1-[(2R)-2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]ethanone has a molecular weight of 439.56 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-fluorophenyl)methyl-methylamino]-1-[(2R)-2-[6-methyl-4-(1,3-thiazol-2-ylamino)-2-pyridinyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95832847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).