4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide

C29H31F3N10O2 — CID 168822592

IUPAC4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide
SMILESCCc1cc(Nc2nccn3c(-c4cn(CC#N)nc4C(F)(F)F)cnc23)ccc1C(=O)NCC(=O)NCC1CCNCC1
InChIInChI=1S/C29H31F3N10O2/c1-2-19-13-20(3-4-21(19)28(44)38-16-24(43)36-14-18-5-8-34-9-6-18)39-26-27-37-15-23(42(27)12-10-35-26)22-17-41(11-7-33)40-25(22)29(30,31)32/h3-4,10,12-13,15,17-18,34H,2,5-6,8-9,11,14,16H2,1H3,(H,35,39)(H,36,43)(H,38,44)
InChIKeyCWUICDTVGQFKFA-UHFFFAOYSA-N
MW608.63 g/mol
LogP3.29
Rot. Bonds10

About 4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide

4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide (PubChem CID 168822592) has the molecular formula C29H31F3N10O2 and a molecular weight of 608.63 g/mol. Its IUPAC name is 4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide
PubChem CID168822592
Molecular FormulaC29H31F3N10O2
Molecular Weight608.63 g/mol
Exact Mass608.26
IUPAC Name4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide
SMILESCCc1cc(Nc2nccn3c(-c4cn(CC#N)nc4C(F)(F)F)cnc23)ccc1C(=O)NCC(=O)NCC1CCNCC1
InChIInChI=1S/C29H31F3N10O2/c1-2-19-13-20(3-4-21(19)28(44)38-16-24(43)36-14-18-5-8-34-9-6-18)39-26-27-37-15-23(42(27)12-10-35-26)22-17-41(11-7-33)40-25(22)29(30,31)32/h3-4,10,12-13,15,17-18,34H,2,5-6,8-9,11,14,16H2,1H3,(H,35,39)(H,36,43)(H,38,44)
InChIKeyCWUICDTVGQFKFA-UHFFFAOYSA-N
XLogP3.29
TPSA154.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.63
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide?
The IUPAC name of 4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide (CID 168822592) is 4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide.
What is the SMILES notation for 4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide?
The canonical SMILES for 4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide is CCc1cc(Nc2nccn3c(-c4cn(CC#N)nc4C(F)(F)F)cnc23)ccc1C(=O)NCC(=O)NCC1CCNCC1.
What is the InChIKey of 4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide?
The InChIKey is CWUICDTVGQFKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N10O2/c1-2-19-13-20(3-4-21(19)28(44)38-16-24(43)36-14-18-5-8-34-9-6-18)39-26-27-37-15-23(42(27)12-10-35-26)22-17-41(11-7-33)40-25(22)29(30,31)32/h3-4,10,12-13,15,17-18,34H,2,5-6,8-9,11,14,16H2,1H3,(H,35,39)(H,36,43)(H,38,44).
What are the key properties of 4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide?
4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide has a molecular weight of 608.63 g/mol, XLogP of 3.29, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide is sourced from PubChem (CID 168822592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).