2-chloro-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-6,7-difluoroquinoline-3-carboxamide

C27H24ClF2N5O3 — CID 171685262

About 2-chloro-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-6,7-difluoroquinoline-3-carboxamide

2-chloro-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-6,7-difluoroquinoline-3-carboxamide (PubChem CID 171685262) has the molecular formula C27H24ClF2N5O3 and a molecular weight of 539.97 g/mol. Its IUPAC name is 2-chloro-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-6,7-difluoroquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-6,7-difluoroquinoline-3-carboxamide
• PubChem CID: 171685262
• Molecular Formula: C27H24ClF2N5O3
• Molecular Weight: 539.97 g/mol
• Exact Mass: 539.15
• IUPAC Name: 2-chloro-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-6,7-difluoroquinoline-3-carboxamide
• SMILES: CN(C)c1ncc(C(=O)N2CCC(c3ccc(NC(=O)c4cc5cc(F)c(F)cc5nc4Cl)cc3)CC2)o1
• InChI: InChI=1S/C27H24ClF2N5O3/c1-34(2)27-31-14-23(38-27)26(37)35-9-7-16(8-10-35)15-3-5-18(6-4-15)32-25(36)19-11-17-12-20(29)21(30)13-22(17)33-24(19)28/h3-6,11-14,16H,7-10H2,1-2H3,(H,32,36)
• InChIKey: JIAWTNCVSUREHJ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 91.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.97
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-6,7-difluoroquinoline-3-carboxamide?

The IUPAC name of 2-chloro-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-6,7-difluoroquinoline-3-carboxamide (CID 171685262) is 2-chloro-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-6,7-difluoroquinoline-3-carboxamide.

What is the SMILES notation for 2-chloro-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-6,7-difluoroquinoline-3-carboxamide?

The canonical SMILES for 2-chloro-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-6,7-difluoroquinoline-3-carboxamide is CN(C)c1ncc(C(=O)N2CCC(c3ccc(NC(=O)c4cc5cc(F)c(F)cc5nc4Cl)cc3)CC2)o1.

What is the InChIKey of 2-chloro-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-6,7-difluoroquinoline-3-carboxamide?

The InChIKey is JIAWTNCVSUREHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF2N5O3/c1-34(2)27-31-14-23(38-27)26(37)35-9-7-16(8-10-35)15-3-5-18(6-4-15)32-25(36)19-11-17-12-20(29)21(30)13-22(17)33-24(19)28/h3-6,11-14,16H,7-10H2,1-2H3,(H,32,36).

What are the key properties of 2-chloro-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-6,7-difluoroquinoline-3-carboxamide?

2-chloro-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-6,7-difluoroquinoline-3-carboxamide has a molecular weight of 539.97 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[1-[2-(dimethylamino)-1,3-oxazole-5-carbonyl]piperidin-4-yl]phenyl]-6,7-difluoroquinoline-3-carboxamide is sourced from PubChem (CID 171685262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).