2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-chloro-4-fluorobenzoic acid

C27H29ClF2N4O5 — CID 176888688

About 2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-chloro-4-fluorobenzoic acid

2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-chloro-4-fluorobenzoic acid (PubChem CID 176888688) has the molecular formula C27H29ClF2N4O5 and a molecular weight of 563.00 g/mol. Its IUPAC name is 2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-chloro-4-fluorobenzoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-chloro-4-fluorobenzoic acid
• PubChem CID: 176888688
• Molecular Formula: C27H29ClF2N4O5
• Molecular Weight: 563.00 g/mol
• Exact Mass: 562.18
• IUPAC Name: 2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-chloro-4-fluorobenzoic acid
• SMILES: COc1ccc(N)c(CCN(Cc2cc(F)ccc2Nc2cc(F)c(Cl)cc2C(=O)O)C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C27H29ClF2N4O5/c1-27(2,3)39-26(37)34(10-9-22-20(31)6-8-24(33-22)38-4)14-15-11-16(29)5-7-21(15)32-23-13-19(30)18(28)12-17(23)25(35)36/h5-8,11-13,32H,9-10,14,31H2,1-4H3,(H,35,36)
• InChIKey: QGJNQLQKUHDUNX-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 127.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.00
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-chloro-4-fluorobenzoic acid?

The IUPAC name of 2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-chloro-4-fluorobenzoic acid (CID 176888688) is 2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-chloro-4-fluorobenzoic acid.

What is the SMILES notation for 2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-chloro-4-fluorobenzoic acid?

The canonical SMILES for 2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-chloro-4-fluorobenzoic acid is COc1ccc(N)c(CCN(Cc2cc(F)ccc2Nc2cc(F)c(Cl)cc2C(=O)O)C(=O)OC(C)(C)C)n1.

What is the InChIKey of 2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-chloro-4-fluorobenzoic acid?

The InChIKey is QGJNQLQKUHDUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF2N4O5/c1-27(2,3)39-26(37)34(10-9-22-20(31)6-8-24(33-22)38-4)14-15-11-16(29)5-7-21(15)32-23-13-19(30)18(28)12-17(23)25(35)36/h5-8,11-13,32H,9-10,14,31H2,1-4H3,(H,35,36).

What are the key properties of 2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-chloro-4-fluorobenzoic acid?

2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-chloro-4-fluorobenzoic acid has a molecular weight of 563.00 g/mol, XLogP of 6.03, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoroanilino]-5-chloro-4-fluorobenzoic acid is sourced from PubChem (CID 176888688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).