N-[2-(2-but-3-enylpyrrolidin-1-yl)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

C31H32F3N9O2 — CID 166818075

IUPACN-[2-(2-but-3-enylpyrrolidin-1-yl)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
SMILESC=CCCC1CCCN1C(=O)CNC(=O)c1ccc(Nc2nccn3c(-c4cn(CC#N)nc4C(F)(F)F)cnc23)cc1CC
InChIInChI=1S/C31H32F3N9O2/c1-3-5-7-22-8-6-13-42(22)26(44)18-38-30(45)23-10-9-21(16-20(23)4-2)39-28-29-37-17-25(43(29)15-12-36-28)24-19-41(14-11-35)40-27(24)31(32,33)34/h3,9-10,12,15-17,19,22H,1,4-8,13-14,18H2,2H3,(H,36,39)(H,38,45)
InChIKeyITYIGXOPYUOCIR-UHFFFAOYSA-N
MW619.65 g/mol
LogP5.13
Rot. Bonds11

About N-[2-(2-but-3-enylpyrrolidin-1-yl)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide

N-[2-(2-but-3-enylpyrrolidin-1-yl)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (PubChem CID 166818075) has the molecular formula C31H32F3N9O2 and a molecular weight of 619.65 g/mol. Its IUPAC name is N-[2-(2-but-3-enylpyrrolidin-1-yl)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.

Molecular Properties

Compound NameN-[2-(2-but-3-enylpyrrolidin-1-yl)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
PubChem CID166818075
Molecular FormulaC31H32F3N9O2
Molecular Weight619.65 g/mol
Exact Mass619.26
IUPAC NameN-[2-(2-but-3-enylpyrrolidin-1-yl)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
SMILESC=CCCC1CCCN1C(=O)CNC(=O)c1ccc(Nc2nccn3c(-c4cn(CC#N)nc4C(F)(F)F)cnc23)cc1CC
InChIInChI=1S/C31H32F3N9O2/c1-3-5-7-22-8-6-13-42(22)26(44)18-38-30(45)23-10-9-21(16-20(23)4-2)39-28-29-37-17-25(43(29)15-12-36-28)24-19-41(14-11-35)40-27(24)31(32,33)34/h3,9-10,12,15-17,19,22H,1,4-8,13-14,18H2,2H3,(H,36,39)(H,38,45)
InChIKeyITYIGXOPYUOCIR-UHFFFAOYSA-N
XLogP5.13
TPSA133.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.65
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-but-3-enylpyrrolidin-1-yl)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?
The IUPAC name of N-[2-(2-but-3-enylpyrrolidin-1-yl)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (CID 166818075) is N-[2-(2-but-3-enylpyrrolidin-1-yl)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.
What is the SMILES notation for N-[2-(2-but-3-enylpyrrolidin-1-yl)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?
The canonical SMILES for N-[2-(2-but-3-enylpyrrolidin-1-yl)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is C=CCCC1CCCN1C(=O)CNC(=O)c1ccc(Nc2nccn3c(-c4cn(CC#N)nc4C(F)(F)F)cnc23)cc1CC.
What is the InChIKey of N-[2-(2-but-3-enylpyrrolidin-1-yl)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?
The InChIKey is ITYIGXOPYUOCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N9O2/c1-3-5-7-22-8-6-13-42(22)26(44)18-38-30(45)23-10-9-21(16-20(23)4-2)39-28-29-37-17-25(43(29)15-12-36-28)24-19-41(14-11-35)40-27(24)31(32,33)34/h3,9-10,12,15-17,19,22H,1,4-8,13-14,18H2,2H3,(H,36,39)(H,38,45).
What are the key properties of N-[2-(2-but-3-enylpyrrolidin-1-yl)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide?
N-[2-(2-but-3-enylpyrrolidin-1-yl)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide has a molecular weight of 619.65 g/mol, XLogP of 5.13, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-but-3-enylpyrrolidin-1-yl)-2-oxoethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is sourced from PubChem (CID 166818075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).