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

C27H28ClF3N4O5 — CID 170438047

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

2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-difluoroanilino]-4-chloro-5-fluorobenzoic acid (PubChem CID 170438047) has the molecular formula C27H28ClF3N4O5 and a molecular weight of 580.99 g/mol. Its IUPAC name is 2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-difluoroanilino]-4-chloro-5-fluorobenzoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-difluoroanilino]-4-chloro-5-fluorobenzoic acid
• PubChem CID: 170438047
• Molecular Formula: C27H28ClF3N4O5
• Molecular Weight: 580.99 g/mol
• Exact Mass: 580.17
• IUPAC Name: 2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-difluoroanilino]-4-chloro-5-fluorobenzoic acid
• SMILES: COc1ccc(N)c(CCN(Cc2c(Nc3cc(Cl)c(F)cc3C(=O)O)ccc(F)c2F)C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C27H28ClF3N4O5/c1-27(2,3)40-26(38)35(10-9-21-19(32)6-8-23(34-21)39-4)13-15-20(7-5-17(29)24(15)31)33-22-12-16(28)18(30)11-14(22)25(36)37/h5-8,11-12,33H,9-10,13,32H2,1-4H3,(H,36,37)
• InChIKey: AICZUFKNYWFCFO-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 127.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.99
LogP ≤ 5	6.16
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]-3,4-difluoroanilino]-4-chloro-5-fluorobenzoic acid?

The IUPAC name of 2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-difluoroanilino]-4-chloro-5-fluorobenzoic acid (CID 170438047) is 2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-difluoroanilino]-4-chloro-5-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]-3,4-difluoroanilino]-4-chloro-5-fluorobenzoic acid?

The canonical SMILES for 2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-difluoroanilino]-4-chloro-5-fluorobenzoic acid is COc1ccc(N)c(CCN(Cc2c(Nc3cc(Cl)c(F)cc3C(=O)O)ccc(F)c2F)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]-3,4-difluoroanilino]-4-chloro-5-fluorobenzoic acid?

The InChIKey is AICZUFKNYWFCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N4O5/c1-27(2,3)40-26(38)35(10-9-21-19(32)6-8-23(34-21)39-4)13-15-20(7-5-17(29)24(15)31)33-22-12-16(28)18(30)11-14(22)25(36)37/h5-8,11-12,33H,9-10,13,32H2,1-4H3,(H,36,37).

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

2-[2-[[2-(3-amino-6-methoxy-2-pyridinyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-difluoroanilino]-4-chloro-5-fluorobenzoic acid has a molecular weight of 580.99 g/mol, XLogP of 6.16, 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]-3,4-difluoroanilino]-4-chloro-5-fluorobenzoic acid is sourced from PubChem (CID 170438047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).