ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1H-pyrrol-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate

C22H17ClFN5O2 — CID 68607454

About ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1H-pyrrol-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate

ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1H-pyrrol-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate (PubChem CID 68607454) has the molecular formula C22H17ClFN5O2 and a molecular weight of 437.86 g/mol. Its IUPAC name is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1H-pyrrol-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1H-pyrrol-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate
• PubChem CID: 68607454
• Molecular Formula: C22H17ClFN5O2
• Molecular Weight: 437.86 g/mol
• Exact Mass: 437.11
• IUPAC Name: ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1H-pyrrol-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-c2ccc[nH]2)c1
• InChI: InChI=1S/C22H17ClFN5O2/c1-2-31-21(30)14-8-13(10-25-11-14)16-12-27-22(29-20(16)19-4-3-7-26-19)28-15-5-6-18(24)17(23)9-15/h3-12,26H,2H2,1H3,(H,27,28,29)
• InChIKey: PGGMFPDIMWADTB-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.86
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1H-pyrrol-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate?

The IUPAC name of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1H-pyrrol-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate (CID 68607454) is ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1H-pyrrol-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1H-pyrrol-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate?

The canonical SMILES for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1H-pyrrol-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-c2ccc[nH]2)c1.

What is the InChIKey of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1H-pyrrol-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate?

The InChIKey is PGGMFPDIMWADTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN5O2/c1-2-31-21(30)14-8-13(10-25-11-14)16-12-27-22(29-20(16)19-4-3-7-26-19)28-15-5-6-18(24)17(23)9-15/h3-12,26H,2H2,1H3,(H,27,28,29).

What are the key properties of ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1H-pyrrol-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate?

ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1H-pyrrol-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate has a molecular weight of 437.86 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(1H-pyrrol-2-yl)pyrimidin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 68607454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).