N-[5-(butylaminomethyl)pyrazin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide

C22H29F2N5O2 — CID 86598101

IUPACN-[5-(butylaminomethyl)pyrazin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
SMILESCCCCNCc1cnc(NC(=O)C(CCC)NC(=O)Cc2cc(F)cc(F)c2)cn1
InChIInChI=1S/C22H29F2N5O2/c1-3-5-7-25-12-18-13-27-20(14-26-18)29-22(31)19(6-4-2)28-21(30)10-15-8-16(23)11-17(24)9-15/h8-9,11,13-14,19,25H,3-7,10,12H2,1-2H3,(H,28,30)(H,27,29,31)
InChIKeyKNZUCSAQAUSDBZ-UHFFFAOYSA-N
MW433.50 g/mol
LogP3.11
Rot. Bonds12

About N-[5-(butylaminomethyl)pyrazin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide

N-[5-(butylaminomethyl)pyrazin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide (PubChem CID 86598101) has the molecular formula C22H29F2N5O2 and a molecular weight of 433.50 g/mol. Its IUPAC name is N-[5-(butylaminomethyl)pyrazin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide.

Molecular Properties

Compound NameN-[5-(butylaminomethyl)pyrazin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
PubChem CID86598101
Molecular FormulaC22H29F2N5O2
Molecular Weight433.50 g/mol
Exact Mass433.23
IUPAC NameN-[5-(butylaminomethyl)pyrazin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
SMILESCCCCNCc1cnc(NC(=O)C(CCC)NC(=O)Cc2cc(F)cc(F)c2)cn1
InChIInChI=1S/C22H29F2N5O2/c1-3-5-7-25-12-18-13-27-20(14-26-18)29-22(31)19(6-4-2)28-21(30)10-15-8-16(23)11-17(24)9-15/h8-9,11,13-14,19,25H,3-7,10,12H2,1-2H3,(H,28,30)(H,27,29,31)
InChIKeyKNZUCSAQAUSDBZ-UHFFFAOYSA-N
XLogP3.11
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(butylaminomethyl)pyrazin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide?
The IUPAC name of N-[5-(butylaminomethyl)pyrazin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide (CID 86598101) is N-[5-(butylaminomethyl)pyrazin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide.
What is the SMILES notation for N-[5-(butylaminomethyl)pyrazin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide?
The canonical SMILES for N-[5-(butylaminomethyl)pyrazin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide is CCCCNCc1cnc(NC(=O)C(CCC)NC(=O)Cc2cc(F)cc(F)c2)cn1.
What is the InChIKey of N-[5-(butylaminomethyl)pyrazin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide?
The InChIKey is KNZUCSAQAUSDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N5O2/c1-3-5-7-25-12-18-13-27-20(14-26-18)29-22(31)19(6-4-2)28-21(30)10-15-8-16(23)11-17(24)9-15/h8-9,11,13-14,19,25H,3-7,10,12H2,1-2H3,(H,28,30)(H,27,29,31).
What are the key properties of N-[5-(butylaminomethyl)pyrazin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide?
N-[5-(butylaminomethyl)pyrazin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide has a molecular weight of 433.50 g/mol, XLogP of 3.11, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(butylaminomethyl)pyrazin-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide is sourced from PubChem (CID 86598101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).