4-[[3-(2,3-difluoro-4-pyridin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl]benzamide

C36H38F2N8O4 — CID 154942990

IUPAC4-[[3-(2,3-difluoro-4-pyridin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl]benzamide
SMILESCCc1cc(Nc2nccn3c(-c4ccc(Oc5ccccn5)c(F)c4F)cnc23)ccc1C(=O)NCCCCC(=O)N1CCN[C@H](CO)C1
InChIInChI=1S/C36H38F2N8O4/c1-2-23-19-24(9-10-26(23)36(49)42-14-6-4-8-31(48)45-17-15-39-25(21-45)22-47)44-34-35-43-20-28(46(35)18-16-41-34)27-11-12-29(33(38)32(27)37)50-30-7-3-5-13-40-30/h3,5,7,9-13,16,18-20,25,39,47H,2,4,6,8,14-15,17,21-22H2,1H3,(H,41,44)(H,42,49)/t25-/m0/s1
InChIKeyBYRXTCMZISRSAN-VWLOTQADSA-N
MW684.75 g/mol
LogP4.86
Rot. Bonds13

About 4-[[3-(2,3-difluoro-4-pyridin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl]benzamide

4-[[3-(2,3-difluoro-4-pyridin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl]benzamide (PubChem CID 154942990) has the molecular formula C36H38F2N8O4 and a molecular weight of 684.75 g/mol. Its IUPAC name is 4-[[3-(2,3-difluoro-4-pyridin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl]benzamide.

Molecular Properties

Compound Name4-[[3-(2,3-difluoro-4-pyridin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl]benzamide
PubChem CID154942990
Molecular FormulaC36H38F2N8O4
Molecular Weight684.75 g/mol
Exact Mass684.30
IUPAC Name4-[[3-(2,3-difluoro-4-pyridin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl]benzamide
SMILESCCc1cc(Nc2nccn3c(-c4ccc(Oc5ccccn5)c(F)c4F)cnc23)ccc1C(=O)NCCCCC(=O)N1CCN[C@H](CO)C1
InChIInChI=1S/C36H38F2N8O4/c1-2-23-19-24(9-10-26(23)36(49)42-14-6-4-8-31(48)45-17-15-39-25(21-45)22-47)44-34-35-43-20-28(46(35)18-16-41-34)27-11-12-29(33(38)32(27)37)50-30-7-3-5-13-40-30/h3,5,7,9-13,16,18-20,25,39,47H,2,4,6,8,14-15,17,21-22H2,1H3,(H,41,44)(H,42,49)/t25-/m0/s1
InChIKeyBYRXTCMZISRSAN-VWLOTQADSA-N
XLogP4.86
TPSA146.01 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.75
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[[3-(2,3-difluoro-4-pyridin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,3-difluoro-4-pyridin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl]benzamide?
The IUPAC name of 4-[[3-(2,3-difluoro-4-pyridin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl]benzamide (CID 154942990) is 4-[[3-(2,3-difluoro-4-pyridin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl]benzamide.
What is the SMILES notation for 4-[[3-(2,3-difluoro-4-pyridin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl]benzamide?
The canonical SMILES for 4-[[3-(2,3-difluoro-4-pyridin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl]benzamide is CCc1cc(Nc2nccn3c(-c4ccc(Oc5ccccn5)c(F)c4F)cnc23)ccc1C(=O)NCCCCC(=O)N1CCN[C@H](CO)C1.
What is the InChIKey of 4-[[3-(2,3-difluoro-4-pyridin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl]benzamide?
The InChIKey is BYRXTCMZISRSAN-VWLOTQADSA-N. The full InChI is InChI=1S/C36H38F2N8O4/c1-2-23-19-24(9-10-26(23)36(49)42-14-6-4-8-31(48)45-17-15-39-25(21-45)22-47)44-34-35-43-20-28(46(35)18-16-41-34)27-11-12-29(33(38)32(27)37)50-30-7-3-5-13-40-30/h3,5,7,9-13,16,18-20,25,39,47H,2,4,6,8,14-15,17,21-22H2,1H3,(H,41,44)(H,42,49)/t25-/m0/s1.
What are the key properties of 4-[[3-(2,3-difluoro-4-pyridin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl]benzamide?
4-[[3-(2,3-difluoro-4-pyridin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl]benzamide has a molecular weight of 684.75 g/mol, XLogP of 4.86, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,3-difluoro-4-pyridin-2-yloxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl]benzamide is sourced from PubChem (CID 154942990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).