methyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-2-carboxylate

C32H29Cl2FN4O4 — CID 166066308

IUPACmethyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1Cc1ccnc(Nc2cccc(-c3cccc(-c4ccc(C=O)c(OC)n4)c3Cl)c2Cl)c1F
InChIInChI=1S/C32H29Cl2FN4O4/c1-42-31-20(18-40)12-13-24(38-31)23-9-5-7-21(27(23)33)22-8-6-10-25(28(22)34)37-30-29(35)19(14-15-36-30)17-39-16-4-3-11-26(39)32(41)43-2/h5-10,12-15,18,26H,3-4,11,16-17H2,1-2H3,(H,36,37)
InChIKeyKNTOVHFGONJZOQ-UHFFFAOYSA-N
MW623.51 g/mol
LogP7.35
Rot. Bonds9

About methyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-2-carboxylate

methyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-2-carboxylate (PubChem CID 166066308) has the molecular formula C32H29Cl2FN4O4 and a molecular weight of 623.51 g/mol. Its IUPAC name is methyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-2-carboxylate
PubChem CID166066308
Molecular FormulaC32H29Cl2FN4O4
Molecular Weight623.51 g/mol
Exact Mass622.15
IUPAC Namemethyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1Cc1ccnc(Nc2cccc(-c3cccc(-c4ccc(C=O)c(OC)n4)c3Cl)c2Cl)c1F
InChIInChI=1S/C32H29Cl2FN4O4/c1-42-31-20(18-40)12-13-24(38-31)23-9-5-7-21(27(23)33)22-8-6-10-25(28(22)34)37-30-29(35)19(14-15-36-30)17-39-16-4-3-11-26(39)32(41)43-2/h5-10,12-15,18,26H,3-4,11,16-17H2,1-2H3,(H,36,37)
InChIKeyKNTOVHFGONJZOQ-UHFFFAOYSA-N
XLogP7.35
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.51
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-2-carboxylate?
The IUPAC name of methyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-2-carboxylate (CID 166066308) is methyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-2-carboxylate is COC(=O)C1CCCCN1Cc1ccnc(Nc2cccc(-c3cccc(-c4ccc(C=O)c(OC)n4)c3Cl)c2Cl)c1F.
What is the InChIKey of methyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-2-carboxylate?
The InChIKey is KNTOVHFGONJZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2FN4O4/c1-42-31-20(18-40)12-13-24(38-31)23-9-5-7-21(27(23)33)22-8-6-10-25(28(22)34)37-30-29(35)19(14-15-36-30)17-39-16-4-3-11-26(39)32(41)43-2/h5-10,12-15,18,26H,3-4,11,16-17H2,1-2H3,(H,36,37).
What are the key properties of methyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-2-carboxylate?
methyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-2-carboxylate has a molecular weight of 623.51 g/mol, XLogP of 7.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methyl]piperidine-2-carboxylate is sourced from PubChem (CID 166066308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).