N-[(2Z,4Z)-5-amino-5-bromo-4-[(2,4-difluorophenyl)methoxy]penta-2,4-dien-2-yl]-N-(pyrazin-2-ylmethyl)formamide

C18H17BrF2N4O2 — CID 143008608

IUPACN-[(2Z,4Z)-5-amino-5-bromo-4-[(2,4-difluorophenyl)methoxy]penta-2,4-dien-2-yl]-N-(pyrazin-2-ylmethyl)formamide
SMILESC/C(=C/C(OCc1ccc(F)cc1F)=C(\N)Br)N(C=O)Cc1cnccn1
InChIInChI=1S/C18H17BrF2N4O2/c1-12(25(11-26)9-15-8-23-4-5-24-15)6-17(18(19)22)27-10-13-2-3-14(20)7-16(13)21/h2-8,11H,9-10,22H2,1H3/b12-6-,18-17+
InChIKeyUPPYJNYWKWBADX-PUUDOQDYSA-N
MW439.26 g/mol
LogP3.36
Rot. Bonds8

About N-[(2Z,4Z)-5-amino-5-bromo-4-[(2,4-difluorophenyl)methoxy]penta-2,4-dien-2-yl]-N-(pyrazin-2-ylmethyl)formamide

N-[(2Z,4Z)-5-amino-5-bromo-4-[(2,4-difluorophenyl)methoxy]penta-2,4-dien-2-yl]-N-(pyrazin-2-ylmethyl)formamide (PubChem CID 143008608) has the molecular formula C18H17BrF2N4O2 and a molecular weight of 439.26 g/mol. Its IUPAC name is N-[(2Z,4Z)-5-amino-5-bromo-4-[(2,4-difluorophenyl)methoxy]penta-2,4-dien-2-yl]-N-(pyrazin-2-ylmethyl)formamide.

Molecular Properties

Compound NameN-[(2Z,4Z)-5-amino-5-bromo-4-[(2,4-difluorophenyl)methoxy]penta-2,4-dien-2-yl]-N-(pyrazin-2-ylmethyl)formamide
PubChem CID143008608
Molecular FormulaC18H17BrF2N4O2
Molecular Weight439.26 g/mol
Exact Mass438.05
IUPAC NameN-[(2Z,4Z)-5-amino-5-bromo-4-[(2,4-difluorophenyl)methoxy]penta-2,4-dien-2-yl]-N-(pyrazin-2-ylmethyl)formamide
SMILESC/C(=C/C(OCc1ccc(F)cc1F)=C(\N)Br)N(C=O)Cc1cnccn1
InChIInChI=1S/C18H17BrF2N4O2/c1-12(25(11-26)9-15-8-23-4-5-24-15)6-17(18(19)22)27-10-13-2-3-14(20)7-16(13)21/h2-8,11H,9-10,22H2,1H3/b12-6-,18-17+
InChIKeyUPPYJNYWKWBADX-PUUDOQDYSA-N
XLogP3.36
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.26
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(2Z,4Z)-5-amino-5-bromo-4-[(2,4-difluorophenyl)methoxy]penta-2,4-dien-2-yl]-N-(pyrazin-2-ylmethyl)formamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4Z)-5-amino-5-bromo-4-[(2,4-difluorophenyl)methoxy]penta-2,4-dien-2-yl]-N-(pyrazin-2-ylmethyl)formamide?
The IUPAC name of N-[(2Z,4Z)-5-amino-5-bromo-4-[(2,4-difluorophenyl)methoxy]penta-2,4-dien-2-yl]-N-(pyrazin-2-ylmethyl)formamide (CID 143008608) is N-[(2Z,4Z)-5-amino-5-bromo-4-[(2,4-difluorophenyl)methoxy]penta-2,4-dien-2-yl]-N-(pyrazin-2-ylmethyl)formamide.
What is the SMILES notation for N-[(2Z,4Z)-5-amino-5-bromo-4-[(2,4-difluorophenyl)methoxy]penta-2,4-dien-2-yl]-N-(pyrazin-2-ylmethyl)formamide?
The canonical SMILES for N-[(2Z,4Z)-5-amino-5-bromo-4-[(2,4-difluorophenyl)methoxy]penta-2,4-dien-2-yl]-N-(pyrazin-2-ylmethyl)formamide is C/C(=C/C(OCc1ccc(F)cc1F)=C(\N)Br)N(C=O)Cc1cnccn1.
What is the InChIKey of N-[(2Z,4Z)-5-amino-5-bromo-4-[(2,4-difluorophenyl)methoxy]penta-2,4-dien-2-yl]-N-(pyrazin-2-ylmethyl)formamide?
The InChIKey is UPPYJNYWKWBADX-PUUDOQDYSA-N. The full InChI is InChI=1S/C18H17BrF2N4O2/c1-12(25(11-26)9-15-8-23-4-5-24-15)6-17(18(19)22)27-10-13-2-3-14(20)7-16(13)21/h2-8,11H,9-10,22H2,1H3/b12-6-,18-17+.
What are the key properties of N-[(2Z,4Z)-5-amino-5-bromo-4-[(2,4-difluorophenyl)methoxy]penta-2,4-dien-2-yl]-N-(pyrazin-2-ylmethyl)formamide?
N-[(2Z,4Z)-5-amino-5-bromo-4-[(2,4-difluorophenyl)methoxy]penta-2,4-dien-2-yl]-N-(pyrazin-2-ylmethyl)formamide has a molecular weight of 439.26 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4Z)-5-amino-5-bromo-4-[(2,4-difluorophenyl)methoxy]penta-2,4-dien-2-yl]-N-(pyrazin-2-ylmethyl)formamide is sourced from PubChem (CID 143008608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).