(2S)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide

C23H21ClF3N5O2S — CID 162533734

About (2S)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide

(2S)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide (PubChem CID 162533734) has the molecular formula C23H21ClF3N5O2S and a molecular weight of 523.97 g/mol. Its IUPAC name is (2S)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide.

Molecular Properties

• Compound Name: (2S)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
• PubChem CID: 162533734
• Molecular Formula: C23H21ClF3N5O2S
• Molecular Weight: 523.97 g/mol
• Exact Mass: 523.11
• IUPAC Name: (2S)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide
• SMILES: O=C(NC1CCC(F)(F)CC1)[C@H](c1cncnc1)N(C(=O)[C@@H](F)Cl)c1ccc(-c2cncs2)cc1
• InChI: InChI=1S/C23H21ClF3N5O2S/c24-20(25)22(34)32(17-3-1-14(2-4-17)18-11-30-13-35-18)19(15-9-28-12-29-10-15)21(33)31-16-5-7-23(26,27)8-6-16/h1-4,9-13,16,19-20H,5-8H2,(H,31,33)/t19-,20+/m0/s1
• InChIKey: YLWLWAOTMHHXDQ-VQTJNVASSA-N
• XLogP: 4.90
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.97
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?

The IUPAC name of (2S)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide (CID 162533734) is (2S)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide.

What is the SMILES notation for (2S)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?

The canonical SMILES for (2S)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide is O=C(NC1CCC(F)(F)CC1)[C@H](c1cncnc1)N(C(=O)[C@@H](F)Cl)c1ccc(-c2cncs2)cc1.

What is the InChIKey of (2S)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?

The InChIKey is YLWLWAOTMHHXDQ-VQTJNVASSA-N. The full InChI is InChI=1S/C23H21ClF3N5O2S/c24-20(25)22(34)32(17-3-1-14(2-4-17)18-11-30-13-35-18)19(15-9-28-12-29-10-15)21(33)31-16-5-7-23(26,27)8-6-16/h1-4,9-13,16,19-20H,5-8H2,(H,31,33)/t19-,20+/m0/s1.

What are the key properties of (2S)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide?

(2S)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide has a molecular weight of 523.97 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[N-[(2S)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylacetamide is sourced from PubChem (CID 162533734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).