(2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-1,5-naphthyridin-3-yl]-N-methyl-1-propan-2-ylpiperazine-2-carboxamide

C27H27ClF2N6O — CID 157080087

About (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-1,5-naphthyridin-3-yl]-N-methyl-1-propan-2-ylpiperazine-2-carboxamide

(2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-1,5-naphthyridin-3-yl]-N-methyl-1-propan-2-ylpiperazine-2-carboxamide (PubChem CID 157080087) has the molecular formula C27H27ClF2N6O and a molecular weight of 525.00 g/mol. Its IUPAC name is (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-1,5-naphthyridin-3-yl]-N-methyl-1-propan-2-ylpiperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-1,5-naphthyridin-3-yl]-N-methyl-1-propan-2-ylpiperazine-2-carboxamide
• PubChem CID: 157080087
• Molecular Formula: C27H27ClF2N6O
• Molecular Weight: 525.00 g/mol
• Exact Mass: 524.19
• IUPAC Name: (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-1,5-naphthyridin-3-yl]-N-methyl-1-propan-2-ylpiperazine-2-carboxamide
• SMILES: CNC(=O)[C@H]1CN(c2cnc3ccc(C4=CCN=C4c4cc(Cl)c(F)cc4F)nc3c2)CCN1C(C)C
• InChI: InChI=1S/C27H27ClF2N6O/c1-15(2)36-9-8-35(14-25(36)27(37)31-3)16-10-24-23(33-13-16)5-4-22(34-24)17-6-7-32-26(17)18-11-19(28)21(30)12-20(18)29/h4-6,10-13,15,25H,7-9,14H2,1-3H3,(H,31,37)/t25-/m1/s1
• InChIKey: ADKYMFXZKDXUGU-RUZDIDTESA-N
• XLogP: 4.09
• TPSA: 73.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.00
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
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 (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-1,5-naphthyridin-3-yl]-N-methyl-1-propan-2-ylpiperazine-2-carboxamide?

The IUPAC name of (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-1,5-naphthyridin-3-yl]-N-methyl-1-propan-2-ylpiperazine-2-carboxamide (CID 157080087) is (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-1,5-naphthyridin-3-yl]-N-methyl-1-propan-2-ylpiperazine-2-carboxamide.

What is the SMILES notation for (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-1,5-naphthyridin-3-yl]-N-methyl-1-propan-2-ylpiperazine-2-carboxamide?

The canonical SMILES for (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-1,5-naphthyridin-3-yl]-N-methyl-1-propan-2-ylpiperazine-2-carboxamide is CNC(=O)[C@H]1CN(c2cnc3ccc(C4=CCN=C4c4cc(Cl)c(F)cc4F)nc3c2)CCN1C(C)C.

What is the InChIKey of (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-1,5-naphthyridin-3-yl]-N-methyl-1-propan-2-ylpiperazine-2-carboxamide?

The InChIKey is ADKYMFXZKDXUGU-RUZDIDTESA-N. The full InChI is InChI=1S/C27H27ClF2N6O/c1-15(2)36-9-8-35(14-25(36)27(37)31-3)16-10-24-23(33-13-16)5-4-22(34-24)17-6-7-32-26(17)18-11-19(28)21(30)12-20(18)29/h4-6,10-13,15,25H,7-9,14H2,1-3H3,(H,31,37)/t25-/m1/s1.

What are the key properties of (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-1,5-naphthyridin-3-yl]-N-methyl-1-propan-2-ylpiperazine-2-carboxamide?

(2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-1,5-naphthyridin-3-yl]-N-methyl-1-propan-2-ylpiperazine-2-carboxamide has a molecular weight of 525.00 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[6-[5-(5-chloro-2,4-difluorophenyl)-2H-pyrrol-4-yl]-1,5-naphthyridin-3-yl]-N-methyl-1-propan-2-ylpiperazine-2-carboxamide is sourced from PubChem (CID 157080087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).