[3-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]ethylcarbamoyl]-2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl] formate

C26H25ClF3N11O4 — CID 157025237

IUPAC[3-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]ethylcarbamoyl]-2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl] formate
SMILESN#CCn1cc(-c2cnc3c(Nc4ccc(C(=O)NCCNCC(=O)NCCN)c(Cl)c4OC=O)nccn23)c(C(F)(F)F)n1
InChIInChI=1S/C26H25ClF3N11O4/c27-20-15(25(44)36-7-6-33-12-19(43)34-5-3-31)1-2-17(21(20)45-14-42)38-23-24-37-11-18(41(24)10-8-35-23)16-13-40(9-4-32)39-22(16)26(28,29)30/h1-2,8,10-11,13-14,33H,3,5-7,9,12,31H2,(H,34,43)(H,35,38)(H,36,44)
InChIKeyBNQMVZBQWXQCBB-UHFFFAOYSA-N
MW648.01 g/mol
LogP1.46
Rot. Bonds14

About [3-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]ethylcarbamoyl]-2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl] formate

[3-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]ethylcarbamoyl]-2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl] formate (PubChem CID 157025237) has the molecular formula C26H25ClF3N11O4 and a molecular weight of 648.01 g/mol. Its IUPAC name is [3-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]ethylcarbamoyl]-2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl] formate.

Molecular Properties

Compound Name[3-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]ethylcarbamoyl]-2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl] formate
PubChem CID157025237
Molecular FormulaC26H25ClF3N11O4
Molecular Weight648.01 g/mol
Exact Mass647.17
IUPAC Name[3-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]ethylcarbamoyl]-2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl] formate
SMILESN#CCn1cc(-c2cnc3c(Nc4ccc(C(=O)NCCNCC(=O)NCCN)c(Cl)c4OC=O)nccn23)c(C(F)(F)F)n1
InChIInChI=1S/C26H25ClF3N11O4/c27-20-15(25(44)36-7-6-33-12-19(43)34-5-3-31)1-2-17(21(20)45-14-42)38-23-24-37-11-18(41(24)10-8-35-23)16-13-40(9-4-32)39-22(16)26(28,29)30/h1-2,8,10-11,13-14,33H,3,5-7,9,12,31H2,(H,34,43)(H,35,38)(H,36,44)
InChIKeyBNQMVZBQWXQCBB-UHFFFAOYSA-N
XLogP1.46
TPSA206.38 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.01
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [3-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]ethylcarbamoyl]-2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]ethylcarbamoyl]-2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl] formate?
The IUPAC name of [3-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]ethylcarbamoyl]-2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl] formate (CID 157025237) is [3-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]ethylcarbamoyl]-2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl] formate.
What is the SMILES notation for [3-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]ethylcarbamoyl]-2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl] formate?
The canonical SMILES for [3-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]ethylcarbamoyl]-2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl] formate is N#CCn1cc(-c2cnc3c(Nc4ccc(C(=O)NCCNCC(=O)NCCN)c(Cl)c4OC=O)nccn23)c(C(F)(F)F)n1.
What is the InChIKey of [3-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]ethylcarbamoyl]-2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl] formate?
The InChIKey is BNQMVZBQWXQCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N11O4/c27-20-15(25(44)36-7-6-33-12-19(43)34-5-3-31)1-2-17(21(20)45-14-42)38-23-24-37-11-18(41(24)10-8-35-23)16-13-40(9-4-32)39-22(16)26(28,29)30/h1-2,8,10-11,13-14,33H,3,5-7,9,12,31H2,(H,34,43)(H,35,38)(H,36,44).
What are the key properties of [3-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]ethylcarbamoyl]-2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl] formate?
[3-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]ethylcarbamoyl]-2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl] formate has a molecular weight of 648.01 g/mol, XLogP of 1.46, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[2-(2-aminoethylamino)-2-oxoethyl]amino]ethylcarbamoyl]-2-chloro-6-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]phenyl] formate is sourced from PubChem (CID 157025237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).