2-[[3-amino-6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]amino]ethyl carbamate

C27H28ClFN6O4 — CID 175483215

About 2-[[3-amino-6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]amino]ethyl carbamate

2-[[3-amino-6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]amino]ethyl carbamate (PubChem CID 175483215) has the molecular formula C27H28ClFN6O4 and a molecular weight of 555.01 g/mol. Its IUPAC name is 2-[[3-amino-6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]amino]ethyl carbamate.

Molecular Properties

• Compound Name: 2-[[3-amino-6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]amino]ethyl carbamate
• PubChem CID: 175483215
• Molecular Formula: C27H28ClFN6O4
• Molecular Weight: 555.01 g/mol
• Exact Mass: 554.18
• IUPAC Name: 2-[[3-amino-6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]amino]ethyl carbamate
• SMILES: COc1cccc(F)c1-c1nc2c(cc1Cl)c(NCCOC(N)=O)c(N)c(=O)n2-c1c(C)ccnc1C(C)C
• InChI: InChI=1S/C27H28ClFN6O4/c1-13(2)21-24(14(3)8-9-32-21)35-25-15(22(20(30)26(35)36)33-10-11-39-27(31)37)12-16(28)23(34-25)19-17(29)6-5-7-18(19)38-4/h5-9,12-13,33H,10-11,30H2,1-4H3,(H2,31,37)
• InChIKey: XEDMCUKTYOKGIY-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 147.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.01
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-amino-6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]amino]ethyl carbamate?

The IUPAC name of 2-[[3-amino-6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]amino]ethyl carbamate (CID 175483215) is 2-[[3-amino-6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]amino]ethyl carbamate.

What is the SMILES notation for 2-[[3-amino-6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]amino]ethyl carbamate?

The canonical SMILES for 2-[[3-amino-6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]amino]ethyl carbamate is COc1cccc(F)c1-c1nc2c(cc1Cl)c(NCCOC(N)=O)c(N)c(=O)n2-c1c(C)ccnc1C(C)C.

What is the InChIKey of 2-[[3-amino-6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]amino]ethyl carbamate?

The InChIKey is XEDMCUKTYOKGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O4/c1-13(2)21-24(14(3)8-9-32-21)35-25-15(22(20(30)26(35)36)33-10-11-39-27(31)37)12-16(28)23(34-25)19-17(29)6-5-7-18(19)38-4/h5-9,12-13,33H,10-11,30H2,1-4H3,(H2,31,37).

What are the key properties of 2-[[3-amino-6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]amino]ethyl carbamate?

2-[[3-amino-6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]amino]ethyl carbamate has a molecular weight of 555.01 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-amino-6-chloro-7-(2-fluoro-6-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridin-4-yl]amino]ethyl carbamate is sourced from PubChem (CID 175483215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).