N-[(2E,3E)-3-(butylaminomethyl)-2-ethylidenehexa-3,5-dienyl]-2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide

C26H33ClF2N6O2 — CID 142154971

IUPACN-[(2E,3E)-3-(butylaminomethyl)-2-ethylidenehexa-3,5-dienyl]-2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide
SMILESC=C/C=C(CNCCCC)\C(=C/C)CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O
InChIInChI=1S/C26H33ClF2N6O2/c1-4-7-12-30-14-20(10-5-2)19(6-3)15-32-23(36)17-35-22(27)16-33-24(25(35)37)34-18-26(28,29)21-11-8-9-13-31-21/h5-6,8-11,13,16,30H,2,4,7,12,14-15,17-18H2,1,3H3,(H,32,36)(H,33,34)/b19-6-,20-10-
InChIKeyRXNIXAKHFRWOIS-SZMFZICBSA-N
MW535.04 g/mol
LogP4.06
Rot. Bonds15

About N-[(2E,3E)-3-(butylaminomethyl)-2-ethylidenehexa-3,5-dienyl]-2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide

N-[(2E,3E)-3-(butylaminomethyl)-2-ethylidenehexa-3,5-dienyl]-2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide (PubChem CID 142154971) has the molecular formula C26H33ClF2N6O2 and a molecular weight of 535.04 g/mol. Its IUPAC name is N-[(2E,3E)-3-(butylaminomethyl)-2-ethylidenehexa-3,5-dienyl]-2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2E,3E)-3-(butylaminomethyl)-2-ethylidenehexa-3,5-dienyl]-2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide
PubChem CID142154971
Molecular FormulaC26H33ClF2N6O2
Molecular Weight535.04 g/mol
Exact Mass534.23
IUPAC NameN-[(2E,3E)-3-(butylaminomethyl)-2-ethylidenehexa-3,5-dienyl]-2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide
SMILESC=C/C=C(CNCCCC)\C(=C/C)CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O
InChIInChI=1S/C26H33ClF2N6O2/c1-4-7-12-30-14-20(10-5-2)19(6-3)15-32-23(36)17-35-22(27)16-33-24(25(35)37)34-18-26(28,29)21-11-8-9-13-31-21/h5-6,8-11,13,16,30H,2,4,7,12,14-15,17-18H2,1,3H3,(H,32,36)(H,33,34)/b19-6-,20-10-
InChIKeyRXNIXAKHFRWOIS-SZMFZICBSA-N
XLogP4.06
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.04
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2E,3E)-3-(butylaminomethyl)-2-ethylidenehexa-3,5-dienyl]-2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2E,3E)-3-(butylaminomethyl)-2-ethylidenehexa-3,5-dienyl]-2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide?
The IUPAC name of N-[(2E,3E)-3-(butylaminomethyl)-2-ethylidenehexa-3,5-dienyl]-2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide (CID 142154971) is N-[(2E,3E)-3-(butylaminomethyl)-2-ethylidenehexa-3,5-dienyl]-2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide.
What is the SMILES notation for N-[(2E,3E)-3-(butylaminomethyl)-2-ethylidenehexa-3,5-dienyl]-2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide?
The canonical SMILES for N-[(2E,3E)-3-(butylaminomethyl)-2-ethylidenehexa-3,5-dienyl]-2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide is C=C/C=C(CNCCCC)\C(=C/C)CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O.
What is the InChIKey of N-[(2E,3E)-3-(butylaminomethyl)-2-ethylidenehexa-3,5-dienyl]-2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide?
The InChIKey is RXNIXAKHFRWOIS-SZMFZICBSA-N. The full InChI is InChI=1S/C26H33ClF2N6O2/c1-4-7-12-30-14-20(10-5-2)19(6-3)15-32-23(36)17-35-22(27)16-33-24(25(35)37)34-18-26(28,29)21-11-8-9-13-31-21/h5-6,8-11,13,16,30H,2,4,7,12,14-15,17-18H2,1,3H3,(H,32,36)(H,33,34)/b19-6-,20-10-.
What are the key properties of N-[(2E,3E)-3-(butylaminomethyl)-2-ethylidenehexa-3,5-dienyl]-2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide?
N-[(2E,3E)-3-(butylaminomethyl)-2-ethylidenehexa-3,5-dienyl]-2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide has a molecular weight of 535.04 g/mol, XLogP of 4.06, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,3E)-3-(butylaminomethyl)-2-ethylidenehexa-3,5-dienyl]-2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]acetamide is sourced from PubChem (CID 142154971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).