N-[2-[[2-[[6,6-dichloro-5-[3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]cyclohexa-2,4-dien-1-yl]amino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide

C29H28Cl2FN5O3 — CID 175324832

IUPACN-[2-[[2-[[6,6-dichloro-5-[3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]cyclohexa-2,4-dien-1-yl]amino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide
SMILESCOc1nc(-c2cccc(C3=CC=CC(Nc4nccc(CNCCNC(C)=O)c4F)C3(Cl)Cl)c2)ccc1C=O
InChIInChI=1S/C29H28Cl2FN5O3/c1-18(39)34-14-13-33-16-21-11-12-35-27(26(21)32)37-25-8-4-7-23(29(25,30)31)19-5-3-6-20(15-19)24-10-9-22(17-38)28(36-24)40-2/h3-12,15,17,25,33H,13-14,16H2,1-2H3,(H,34,39)(H,35,37)
InChIKeyUEAQNNJMWBBULF-UHFFFAOYSA-N
MW584.48 g/mol
LogP4.94
Rot. Bonds11

About N-[2-[[2-[[6,6-dichloro-5-[3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]cyclohexa-2,4-dien-1-yl]amino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide

N-[2-[[2-[[6,6-dichloro-5-[3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]cyclohexa-2,4-dien-1-yl]amino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide (PubChem CID 175324832) has the molecular formula C29H28Cl2FN5O3 and a molecular weight of 584.48 g/mol. Its IUPAC name is N-[2-[[2-[[6,6-dichloro-5-[3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]cyclohexa-2,4-dien-1-yl]amino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[2-[[6,6-dichloro-5-[3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]cyclohexa-2,4-dien-1-yl]amino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide
PubChem CID175324832
Molecular FormulaC29H28Cl2FN5O3
Molecular Weight584.48 g/mol
Exact Mass583.16
IUPAC NameN-[2-[[2-[[6,6-dichloro-5-[3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]cyclohexa-2,4-dien-1-yl]amino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide
SMILESCOc1nc(-c2cccc(C3=CC=CC(Nc4nccc(CNCCNC(C)=O)c4F)C3(Cl)Cl)c2)ccc1C=O
InChIInChI=1S/C29H28Cl2FN5O3/c1-18(39)34-14-13-33-16-21-11-12-35-27(26(21)32)37-25-8-4-7-23(29(25,30)31)19-5-3-6-20(15-19)24-10-9-22(17-38)28(36-24)40-2/h3-12,15,17,25,33H,13-14,16H2,1-2H3,(H,34,39)(H,35,37)
InChIKeyUEAQNNJMWBBULF-UHFFFAOYSA-N
XLogP4.94
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.48
LogP ≤ 54.94
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'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[6,6-dichloro-5-[3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]cyclohexa-2,4-dien-1-yl]amino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[2-[[6,6-dichloro-5-[3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]cyclohexa-2,4-dien-1-yl]amino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide (CID 175324832) is N-[2-[[2-[[6,6-dichloro-5-[3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]cyclohexa-2,4-dien-1-yl]amino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[2-[[6,6-dichloro-5-[3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]cyclohexa-2,4-dien-1-yl]amino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[2-[[6,6-dichloro-5-[3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]cyclohexa-2,4-dien-1-yl]amino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide is COc1nc(-c2cccc(C3=CC=CC(Nc4nccc(CNCCNC(C)=O)c4F)C3(Cl)Cl)c2)ccc1C=O.
What is the InChIKey of N-[2-[[2-[[6,6-dichloro-5-[3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]cyclohexa-2,4-dien-1-yl]amino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide?
The InChIKey is UEAQNNJMWBBULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2FN5O3/c1-18(39)34-14-13-33-16-21-11-12-35-27(26(21)32)37-25-8-4-7-23(29(25,30)31)19-5-3-6-20(15-19)24-10-9-22(17-38)28(36-24)40-2/h3-12,15,17,25,33H,13-14,16H2,1-2H3,(H,34,39)(H,35,37).
What are the key properties of N-[2-[[2-[[6,6-dichloro-5-[3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]cyclohexa-2,4-dien-1-yl]amino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide?
N-[2-[[2-[[6,6-dichloro-5-[3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]cyclohexa-2,4-dien-1-yl]amino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide has a molecular weight of 584.48 g/mol, XLogP of 4.94, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[[6,6-dichloro-5-[3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]cyclohexa-2,4-dien-1-yl]amino]-3-fluoro-4-pyridinyl]methylamino]ethyl]acetamide is sourced from PubChem (CID 175324832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).