methyl 6-[4-fluoro-5-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-2-nitrophenoxy]pyridine-2-carboxylate

C33H39FN4O8 — CID 70039125

IUPACmethyl 6-[4-fluoro-5-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-2-nitrophenoxy]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(Oc2cc(CNc3ccc(NC(=O)COC4CCCC(C)C4C(C)C)c(OC)c3)c(F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C33H39FN4O8/c1-19(2)32-20(3)8-6-10-27(32)45-18-30(39)36-24-13-12-22(15-28(24)43-4)35-17-21-14-29(26(38(41)42)16-23(21)34)46-31-11-7-9-25(37-31)33(40)44-5/h7,9,11-16,19-20,27,32,35H,6,8,10,17-18H2,1-5H3,(H,36,39)
InChIKeyIIGMSFCDHLRDKK-UHFFFAOYSA-N
MW638.69 g/mol
LogP6.74
Rot. Bonds13

About methyl 6-[4-fluoro-5-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-2-nitrophenoxy]pyridine-2-carboxylate

methyl 6-[4-fluoro-5-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-2-nitrophenoxy]pyridine-2-carboxylate (PubChem CID 70039125) has the molecular formula C33H39FN4O8 and a molecular weight of 638.69 g/mol. Its IUPAC name is methyl 6-[4-fluoro-5-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-2-nitrophenoxy]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-fluoro-5-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-2-nitrophenoxy]pyridine-2-carboxylate
PubChem CID70039125
Molecular FormulaC33H39FN4O8
Molecular Weight638.69 g/mol
Exact Mass638.28
IUPAC Namemethyl 6-[4-fluoro-5-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-2-nitrophenoxy]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(Oc2cc(CNc3ccc(NC(=O)COC4CCCC(C)C4C(C)C)c(OC)c3)c(F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C33H39FN4O8/c1-19(2)32-20(3)8-6-10-27(32)45-18-30(39)36-24-13-12-22(15-28(24)43-4)35-17-21-14-29(26(38(41)42)16-23(21)34)46-31-11-7-9-25(37-31)33(40)44-5/h7,9,11-16,19-20,27,32,35H,6,8,10,17-18H2,1-5H3,(H,36,39)
InChIKeyIIGMSFCDHLRDKK-UHFFFAOYSA-N
XLogP6.74
TPSA151.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.69
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 6-[4-fluoro-5-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-2-nitrophenoxy]pyridine-2-carboxylate with MolForge

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Related Compounds

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
N-[5-[(2-hydroxy-5-nitrophenyl)methylamino]-2-pyridinyl]-2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetamide
CID 70040612
1-[3-fluoro-2-[[3-methoxy-4-[[2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-6-nitrophenyl]piperidine-3-carboxylic acid
CID 70038734
4-[[5-methoxy-2-methyl-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]benzoic acid
CID 70038527
N-(4-hydroxy-3-nitrophenyl)-2-[(1R,2S)-2-methylcyclohexyl]oxyacetamide
CID 99718479
3-hydroxy-4-[[3-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]phenyl]carbamoylamino]benzoic acid
CID 70038521
2-methoxy-6-[(3-methoxy-4-nitroanilino)methyl]phenol
CID 133448219
6-[(4-fluoro-3-methoxyanilino)methyl]pyridine-2-carboxylic acid
CID 106905026
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2715742
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 7776690
2-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]cyclopentan-1-ol
CID 103867526
N-[(3-chloro-2-fluorophenyl)methyl]-4-methoxy-3-nitroaniline
CID 114487681

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-fluoro-5-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-2-nitrophenoxy]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[4-fluoro-5-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-2-nitrophenoxy]pyridine-2-carboxylate (CID 70039125) is methyl 6-[4-fluoro-5-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-2-nitrophenoxy]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[4-fluoro-5-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-2-nitrophenoxy]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[4-fluoro-5-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-2-nitrophenoxy]pyridine-2-carboxylate is COC(=O)c1cccc(Oc2cc(CNc3ccc(NC(=O)COC4CCCC(C)C4C(C)C)c(OC)c3)c(F)cc2[N+](=O)[O-])n1.
What is the InChIKey of methyl 6-[4-fluoro-5-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-2-nitrophenoxy]pyridine-2-carboxylate?
The InChIKey is IIGMSFCDHLRDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN4O8/c1-19(2)32-20(3)8-6-10-27(32)45-18-30(39)36-24-13-12-22(15-28(24)43-4)35-17-21-14-29(26(38(41)42)16-23(21)34)46-31-11-7-9-25(37-31)33(40)44-5/h7,9,11-16,19-20,27,32,35H,6,8,10,17-18H2,1-5H3,(H,36,39).
What are the key properties of methyl 6-[4-fluoro-5-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-2-nitrophenoxy]pyridine-2-carboxylate?
methyl 6-[4-fluoro-5-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-2-nitrophenoxy]pyridine-2-carboxylate has a molecular weight of 638.69 g/mol, XLogP of 6.74, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-fluoro-5-[[3-methoxy-4-[[2-(3-methyl-2-propan-2-ylcyclohexyl)oxyacetyl]amino]anilino]methyl]-2-nitrophenoxy]pyridine-2-carboxylate is sourced from PubChem (CID 70039125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).