2-chloro-N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]acetamide

C23H18ClF4N7O — CID 163280911

About 2-chloro-N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]acetamide

2-chloro-N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 163280911) has the molecular formula C23H18ClF4N7O and a molecular weight of 519.89 g/mol. Its IUPAC name is 2-chloro-N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]acetamide
• PubChem CID: 163280911
• Molecular Formula: C23H18ClF4N7O
• Molecular Weight: 519.89 g/mol
• Exact Mass: 519.12
• IUPAC Name: 2-chloro-N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]acetamide
• SMILES: Cn1cc(Nc2ncc(-c3ccc(C(F)(F)F)cc3)c(Nc3cc(NC(=O)CCl)ccc3F)n2)cn1
• InChI: InChI=1S/C23H18ClF4N7O/c1-35-12-16(10-30-35)32-22-29-11-17(13-2-4-14(5-3-13)23(26,27)28)21(34-22)33-19-8-15(6-7-18(19)25)31-20(36)9-24/h2-8,10-12H,9H2,1H3,(H,31,36)(H2,29,32,33,34)
• InChIKey: LBMYHGKGHJVART-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.89
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]acetamide?

The IUPAC name of 2-chloro-N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]acetamide (CID 163280911) is 2-chloro-N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]acetamide.

What is the SMILES notation for 2-chloro-N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]acetamide?

The canonical SMILES for 2-chloro-N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]acetamide is Cn1cc(Nc2ncc(-c3ccc(C(F)(F)F)cc3)c(Nc3cc(NC(=O)CCl)ccc3F)n2)cn1.

What is the InChIKey of 2-chloro-N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]acetamide?

The InChIKey is LBMYHGKGHJVART-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF4N7O/c1-35-12-16(10-30-35)32-22-29-11-17(13-2-4-14(5-3-13)23(26,27)28)21(34-22)33-19-8-15(6-7-18(19)25)31-20(36)9-24/h2-8,10-12H,9H2,1H3,(H,31,36)(H2,29,32,33,34).

What are the key properties of 2-chloro-N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]acetamide?

2-chloro-N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 519.89 g/mol, XLogP of 5.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 163280911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).