tert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate

C28H32ClFN6O3 — CID 156768605

About tert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 156768605) has the molecular formula C28H32ClFN6O3 and a molecular weight of 555.05 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 156768605
• Molecular Formula: C28H32ClFN6O3
• Molecular Weight: 555.05 g/mol
• Exact Mass: 554.22
• IUPAC Name: tert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate
• SMILES: Cc1ccnc(C(C)C)c1-n1c(=O)c(C#N)c(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Cl)nc21
• InChI: InChI=1S/C28H32ClFN6O3/c1-15(2)21-22(16(3)8-9-32-21)36-25-18(12-20(30)24(29)33-25)23(19(13-31)26(36)37)35-11-10-34(14-17(35)4)27(38)39-28(5,6)7/h8-9,12,15,17H,10-11,14H2,1-7H3/t17-/m0/s1
• InChIKey: QHGMDAFRCXZHBL-KRWDZBQOSA-N
• XLogP: 5.32
• TPSA: 104.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.05
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate (CID 156768605) is tert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate is Cc1ccnc(C(C)C)c1-n1c(=O)c(C#N)c(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c2cc(F)c(Cl)nc21.

What is the InChIKey of tert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is QHGMDAFRCXZHBL-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H32ClFN6O3/c1-15(2)21-22(16(3)8-9-32-21)36-25-18(12-20(30)24(29)33-25)23(19(13-31)26(36)37)35-11-10-34(14-17(35)4)27(38)39-28(5,6)7/h8-9,12,15,17H,10-11,14H2,1-7H3/t17-/m0/s1.

What are the key properties of tert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate?

tert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 555.05 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[7-chloro-3-cyano-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 156768605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).