4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(2-piperidin-1-ylethylamino)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide

C23H23Cl2FN6O2 — CID 134610650

About 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(2-piperidin-1-ylethylamino)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide

4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(2-piperidin-1-ylethylamino)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide (PubChem CID 134610650) has the molecular formula C23H23Cl2FN6O2 and a molecular weight of 505.38 g/mol. Its IUPAC name is 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(2-piperidin-1-ylethylamino)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(2-piperidin-1-ylethylamino)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide
• PubChem CID: 134610650
• Molecular Formula: C23H23Cl2FN6O2
• Molecular Weight: 505.38 g/mol
• Exact Mass: 504.12
• IUPAC Name: 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(2-piperidin-1-ylethylamino)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide
• SMILES: O=C(Nc1cnc(NCCN2CCCCC2)nc1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
• InChI: InChI=1S/C23H23Cl2FN6O2/c24-16-4-5-17(25)20(26)19(16)21(33)14-10-18(28-11-14)22(34)31-15-12-29-23(30-13-15)27-6-9-32-7-2-1-3-8-32/h4-5,10-13,28H,1-3,6-9H2,(H,31,34)(H,27,29,30)
• InChIKey: FDFXDRXOKSIEAA-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.38
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(2-piperidin-1-ylethylamino)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide?

The IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(2-piperidin-1-ylethylamino)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide (CID 134610650) is 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(2-piperidin-1-ylethylamino)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide.

What is the SMILES notation for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(2-piperidin-1-ylethylamino)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide?

The canonical SMILES for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(2-piperidin-1-ylethylamino)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide is O=C(Nc1cnc(NCCN2CCCCC2)nc1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1.

What is the InChIKey of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(2-piperidin-1-ylethylamino)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide?

The InChIKey is FDFXDRXOKSIEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN6O2/c24-16-4-5-17(25)20(26)19(16)21(33)14-10-18(28-11-14)22(34)31-15-12-29-23(30-13-15)27-6-9-32-7-2-1-3-8-32/h4-5,10-13,28H,1-3,6-9H2,(H,31,34)(H,27,29,30).

What are the key properties of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(2-piperidin-1-ylethylamino)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide?

4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(2-piperidin-1-ylethylamino)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 505.38 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(2-piperidin-1-ylethylamino)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 134610650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).