6-[3-fluoro-2-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenoxy]pyridine-3-carboxylic acid

C32H37FN4O8 — CID 70040656

IUPAC6-[3-fluoro-2-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenoxy]pyridine-3-carboxylic acid
SMILESCOc1cc(NCc2c(F)ccc([N+](=O)[O-])c2Oc2ccc(C(=O)O)cn2)ccc1NC(=O)COC1CCCC(C)C1C(C)C
InChIInChI=1S/C32H37FN4O8/c1-18(2)30-19(3)6-5-7-26(30)44-17-28(38)36-24-11-9-21(14-27(24)43-4)34-16-22-23(33)10-12-25(37(41)42)31(22)45-29-13-8-20(15-35-29)32(39)40/h8-15,18-19,26,30,34H,5-7,16-17H2,1-4H3,(H,36,38)(H,39,40)
InChIKeyNSEBGQOHQZGIRB-UHFFFAOYSA-N
MW624.67 g/mol
LogP6.66
Rot. Bonds13

About 6-[3-fluoro-2-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenoxy]pyridine-3-carboxylic acid

6-[3-fluoro-2-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenoxy]pyridine-3-carboxylic acid (PubChem CID 70040656) has the molecular formula C32H37FN4O8 and a molecular weight of 624.67 g/mol. Its IUPAC name is 6-[3-fluoro-2-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-fluoro-2-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenoxy]pyridine-3-carboxylic acid
PubChem CID70040656
Molecular FormulaC32H37FN4O8
Molecular Weight624.67 g/mol
Exact Mass624.26
IUPAC Name6-[3-fluoro-2-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenoxy]pyridine-3-carboxylic acid
SMILESCOc1cc(NCc2c(F)ccc([N+](=O)[O-])c2Oc2ccc(C(=O)O)cn2)ccc1NC(=O)COC1CCCC(C)C1C(C)C
InChIInChI=1S/C32H37FN4O8/c1-18(2)30-19(3)6-5-7-26(30)44-17-28(38)36-24-11-9-21(14-27(24)43-4)34-16-22-23(33)10-12-25(37(41)42)31(22)45-29-13-8-20(15-35-29)32(39)40/h8-15,18-19,26,30,34H,5-7,16-17H2,1-4H3,(H,36,38)(H,39,40)
InChIKeyNSEBGQOHQZGIRB-UHFFFAOYSA-N
XLogP6.66
TPSA162.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.67
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[3-fluoro-2-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenoxy]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-2-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenoxy]pyridine-3-carboxylic acid?
The IUPAC name of 6-[3-fluoro-2-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenoxy]pyridine-3-carboxylic acid (CID 70040656) is 6-[3-fluoro-2-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3-fluoro-2-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[3-fluoro-2-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenoxy]pyridine-3-carboxylic acid is COc1cc(NCc2c(F)ccc([N+](=O)[O-])c2Oc2ccc(C(=O)O)cn2)ccc1NC(=O)COC1CCCC(C)C1C(C)C.
What is the InChIKey of 6-[3-fluoro-2-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenoxy]pyridine-3-carboxylic acid?
The InChIKey is NSEBGQOHQZGIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN4O8/c1-18(2)30-19(3)6-5-7-26(30)44-17-28(38)36-24-11-9-21(14-27(24)43-4)34-16-22-23(33)10-12-25(37(41)42)31(22)45-29-13-8-20(15-35-29)32(39)40/h8-15,18-19,26,30,34H,5-7,16-17H2,1-4H3,(H,36,38)(H,39,40).
What are the key properties of 6-[3-fluoro-2-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenoxy]pyridine-3-carboxylic acid?
6-[3-fluoro-2-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenoxy]pyridine-3-carboxylic acid has a molecular weight of 624.67 g/mol, XLogP of 6.66, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-2-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 70040656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).