N-[2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide

C29H26Cl2FN5O3 — CID 166066366

IUPACN-[2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nccc(CNCCNC(C)=O)c4F)c3Cl)c2Cl)ccc1C=O
InChIInChI=1S/C29H26Cl2FN5O3/c1-17(39)34-14-13-33-15-18-11-12-35-28(27(18)32)36-24-8-4-6-21(26(24)31)20-5-3-7-22(25(20)30)23-10-9-19(16-38)29(37-23)40-2/h3-12,16,33H,13-15H2,1-2H3,(H,34,39)(H,35,36)
InChIKeyAPTPIZOFDRKDAQ-UHFFFAOYSA-N
MW582.46 g/mol
LogP6.05
Rot. Bonds11

About N-[2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide

N-[2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide (PubChem CID 166066366) has the molecular formula C29H26Cl2FN5O3 and a molecular weight of 582.46 g/mol. Its IUPAC name is N-[2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide
PubChem CID166066366
Molecular FormulaC29H26Cl2FN5O3
Molecular Weight582.46 g/mol
Exact Mass581.14
IUPAC NameN-[2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nccc(CNCCNC(C)=O)c4F)c3Cl)c2Cl)ccc1C=O
InChIInChI=1S/C29H26Cl2FN5O3/c1-17(39)34-14-13-33-15-18-11-12-35-28(27(18)32)36-24-8-4-6-21(26(24)31)20-5-3-7-22(25(20)30)23-10-9-19(16-38)29(37-23)40-2/h3-12,16,33H,13-15H2,1-2H3,(H,34,39)(H,35,36)
InChIKeyAPTPIZOFDRKDAQ-UHFFFAOYSA-N
XLogP6.05
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.46
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide (CID 166066366) is N-[2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide is COc1nc(-c2cccc(-c3cccc(Nc4nccc(CNCCNC(C)=O)c4F)c3Cl)c2Cl)ccc1C=O.
What is the InChIKey of N-[2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide?
The InChIKey is APTPIZOFDRKDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2FN5O3/c1-17(39)34-14-13-33-15-18-11-12-35-28(27(18)32)36-24-8-4-6-21(26(24)31)20-5-3-7-22(25(20)30)23-10-9-19(16-38)29(37-23)40-2/h3-12,16,33H,13-15H2,1-2H3,(H,34,39)(H,35,36).
What are the key properties of N-[2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide?
N-[2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide has a molecular weight of 582.46 g/mol, XLogP of 6.05, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[2-chloro-3-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]anilino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide is sourced from PubChem (CID 166066366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).