[1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]-tert-butylcarbamic acid

C32H39ClFN5O5 — CID 136927350

About [1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]-tert-butylcarbamic acid

[1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]-tert-butylcarbamic acid (PubChem CID 136927350) has the molecular formula C32H39ClFN5O5 and a molecular weight of 628.15 g/mol. Its IUPAC name is [1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]-tert-butylcarbamic acid
• PubChem CID: 136927350
• Molecular Formula: C32H39ClFN5O5
• Molecular Weight: 628.15 g/mol
• Exact Mass: 627.26
• IUPAC Name: [1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]-tert-butylcarbamic acid
• SMILES: CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1NC1CCC(NC(=O)C(C(C)C)N(C(=O)O)C(C)(C)C)CC1
• InChI: InChI=1S/C32H39ClFN5O5/c1-16(2)28(39(31(43)44)32(4,5)6)30(42)37-20-9-7-19(8-10-20)36-26-21(17(3)40)15-35-25-12-11-24(38-27(25)26)18-13-22(33)29(41)23(34)14-18/h11-16,19-20,28,41H,7-10H2,1-6H3,(H,35,36)(H,37,42)(H,43,44)
• InChIKey: NMRWVCNDSFECNR-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 144.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.15
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]-tert-butylcarbamic acid?

The IUPAC name of [1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]-tert-butylcarbamic acid (CID 136927350) is [1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]-tert-butylcarbamic acid.

What is the SMILES notation for [1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]-tert-butylcarbamic acid?

The canonical SMILES for [1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]-tert-butylcarbamic acid is CC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)nc2c1NC1CCC(NC(=O)C(C(C)C)N(C(=O)O)C(C)(C)C)CC1.

What is the InChIKey of [1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]-tert-butylcarbamic acid?

The InChIKey is NMRWVCNDSFECNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClFN5O5/c1-16(2)28(39(31(43)44)32(4,5)6)30(42)37-20-9-7-19(8-10-20)36-26-21(17(3)40)15-35-25-12-11-24(38-27(25)26)18-13-22(33)29(41)23(34)14-18/h11-16,19-20,28,41H,7-10H2,1-6H3,(H,35,36)(H,37,42)(H,43,44).

What are the key properties of [1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]-tert-butylcarbamic acid?

[1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]-tert-butylcarbamic acid has a molecular weight of 628.15 g/mol, XLogP of 6.64, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[[3-acetyl-6-(3-chloro-5-fluoro-4-hydroxyphenyl)-1,5-naphthyridin-4-yl]amino]cyclohexyl]amino]-3-methyl-1-oxobutan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 136927350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).