(2,2-difluoro-1-methylcyclopropyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate

C23H20ClF2N3O3S — CID 145325397

About (2,2-difluoro-1-methylcyclopropyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate

(2,2-difluoro-1-methylcyclopropyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate (PubChem CID 145325397) has the molecular formula C23H20ClF2N3O3S and a molecular weight of 491.95 g/mol. Its IUPAC name is (2,2-difluoro-1-methylcyclopropyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate.

Molecular Properties

• Compound Name: (2,2-difluoro-1-methylcyclopropyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate
• PubChem CID: 145325397
• Molecular Formula: C23H20ClF2N3O3S
• Molecular Weight: 491.95 g/mol
• Exact Mass: 491.09
• IUPAC Name: (2,2-difluoro-1-methylcyclopropyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate
• SMILES: CC1(COC(=O)C(C(=O)N(Cc2cnc(Cl)s2)c2ccccn2)c2ccccc2)CC1(F)F
• InChI: InChI=1S/C23H20ClF2N3O3S/c1-22(13-23(22,25)26)14-32-20(31)18(15-7-3-2-4-8-15)19(30)29(17-9-5-6-10-27-17)12-16-11-28-21(24)33-16/h2-11,18H,12-14H2,1H3
• InChIKey: UCLKIFDZDSHLEM-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 72.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.95
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-1-methylcyclopropyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?

The IUPAC name of (2,2-difluoro-1-methylcyclopropyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate (CID 145325397) is (2,2-difluoro-1-methylcyclopropyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate.

What is the SMILES notation for (2,2-difluoro-1-methylcyclopropyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?

The canonical SMILES for (2,2-difluoro-1-methylcyclopropyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate is CC1(COC(=O)C(C(=O)N(Cc2cnc(Cl)s2)c2ccccn2)c2ccccc2)CC1(F)F.

What is the InChIKey of (2,2-difluoro-1-methylcyclopropyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?

The InChIKey is UCLKIFDZDSHLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N3O3S/c1-22(13-23(22,25)26)14-32-20(31)18(15-7-3-2-4-8-15)19(30)29(17-9-5-6-10-27-17)12-16-11-28-21(24)33-16/h2-11,18H,12-14H2,1H3.

What are the key properties of (2,2-difluoro-1-methylcyclopropyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?

(2,2-difluoro-1-methylcyclopropyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate has a molecular weight of 491.95 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2-difluoro-1-methylcyclopropyl)methyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 145325397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).