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

C24H23ClF3N5O2S — CID 168511453

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

(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide (PubChem CID 168511453) has the molecular formula C24H23ClF3N5O2S and a molecular weight of 538.00 g/mol. Its IUPAC name is (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
• PubChem CID: 168511453
• Molecular Formula: C24H23ClF3N5O2S
• Molecular Weight: 538.00 g/mol
• Exact Mass: 537.12
• IUPAC Name: (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide
• SMILES: C[C@](C(=O)NC1CCC(F)(F)CC1)(c1cncnc1)N(C(=O)[C@H](F)Cl)c1ccc(-c2cncs2)cc1
• InChI: InChI=1S/C24H23ClF3N5O2S/c1-23(16-10-29-13-30-11-16,22(35)32-17-6-8-24(27,28)9-7-17)33(21(34)20(25)26)18-4-2-15(3-5-18)19-12-31-14-36-19/h2-5,10-14,17,20H,6-9H2,1H3,(H,32,35)/t20-,23+/m0/s1
• InChIKey: BEJLUHDVFUULHS-NZQKXSOJSA-N
• XLogP: 5.08
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.00
LogP ≤ 5	5.08
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 (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide?

The IUPAC name of (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide (CID 168511453) is (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide.

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

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

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

The InChIKey is BEJLUHDVFUULHS-NZQKXSOJSA-N. The full InChI is InChI=1S/C24H23ClF3N5O2S/c1-23(16-10-29-13-30-11-16,22(35)32-17-6-8-24(27,28)9-7-17)33(21(34)20(25)26)18-4-2-15(3-5-18)19-12-31-14-36-19/h2-5,10-14,17,20H,6-9H2,1H3,(H,32,35)/t20-,23+/m0/s1.

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

(2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide has a molecular weight of 538.00 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[N-[(2R)-2-chloro-2-fluoroacetyl]-4-(1,3-thiazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrimidin-5-ylpropanamide is sourced from PubChem (CID 168511453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).