N-[4-(2-chloro-5-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-oxo-3,4-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C24H16ClF5N6O2 — CID 170564620

About N-[4-(2-chloro-5-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-oxo-3,4-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[4-(2-chloro-5-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-oxo-3,4-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 170564620) has the molecular formula C24H16ClF5N6O2 and a molecular weight of 550.88 g/mol. Its IUPAC name is N-[4-(2-chloro-5-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-oxo-3,4-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-(2-chloro-5-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-oxo-3,4-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 170564620
• Molecular Formula: C24H16ClF5N6O2
• Molecular Weight: 550.88 g/mol
• Exact Mass: 550.09
• IUPAC Name: N-[4-(2-chloro-5-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-oxo-3,4-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: Cn1cc(-n2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c2NC(=O)NC3c2cc(F)ccc2Cl)cn1
• InChI: InChI=1S/C24H16ClF5N6O2/c1-35-9-15(8-31-35)36-10-18(32-22(37)11-4-12(24(28,29)30)6-14(27)5-11)19-20(33-23(38)34-21(19)36)16-7-13(26)2-3-17(16)25/h2-10,20H,1H3,(H,32,37)(H2,33,34,38)
• InChIKey: OWVNHFMXMDGRDT-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 92.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.88
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloro-5-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-oxo-3,4-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-(2-chloro-5-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-oxo-3,4-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 170564620) is N-[4-(2-chloro-5-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-oxo-3,4-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-(2-chloro-5-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-oxo-3,4-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-(2-chloro-5-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-oxo-3,4-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cn1cc(-n2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c2NC(=O)NC3c2cc(F)ccc2Cl)cn1.

What is the InChIKey of N-[4-(2-chloro-5-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-oxo-3,4-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is OWVNHFMXMDGRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF5N6O2/c1-35-9-15(8-31-35)36-10-18(32-22(37)11-4-12(24(28,29)30)6-14(27)5-11)19-20(33-23(38)34-21(19)36)16-7-13(26)2-3-17(16)25/h2-10,20H,1H3,(H,32,37)(H2,33,34,38).

What are the key properties of N-[4-(2-chloro-5-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-oxo-3,4-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[4-(2-chloro-5-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-oxo-3,4-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 550.88 g/mol, XLogP of 5.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-chloro-5-fluorophenyl)-7-(1-methylpyrazol-4-yl)-2-oxo-3,4-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170564620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).