4-[[3-[1-(2-amino-2-oxoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-methylbenzamide

C22H21F3N8O2 — CID 157024670

IUPAC4-[[3-[1-(2-amino-2-oxoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-methylbenzamide
SMILESCCc1cc(Nc2nccn3c(-c4cn(CC(N)=O)nc4C(F)(F)F)cnc23)ccc1C(=O)NC
InChIInChI=1S/C22H21F3N8O2/c1-3-12-8-13(4-5-14(12)21(35)27-2)30-19-20-29-9-16(33(20)7-6-28-19)15-10-32(11-17(26)34)31-18(15)22(23,24)25/h4-10H,3,11H2,1-2H3,(H2,26,34)(H,27,35)(H,28,30)
InChIKeyRJWCXMVKWMJTMQ-UHFFFAOYSA-N
MW486.46 g/mol
LogP2.76
Rot. Bonds7

About 4-[[3-[1-(2-amino-2-oxoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-methylbenzamide

4-[[3-[1-(2-amino-2-oxoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-methylbenzamide (PubChem CID 157024670) has the molecular formula C22H21F3N8O2 and a molecular weight of 486.46 g/mol. Its IUPAC name is 4-[[3-[1-(2-amino-2-oxoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-methylbenzamide.

Molecular Properties

Compound Name4-[[3-[1-(2-amino-2-oxoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-methylbenzamide
PubChem CID157024670
Molecular FormulaC22H21F3N8O2
Molecular Weight486.46 g/mol
Exact Mass486.17
IUPAC Name4-[[3-[1-(2-amino-2-oxoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-methylbenzamide
SMILESCCc1cc(Nc2nccn3c(-c4cn(CC(N)=O)nc4C(F)(F)F)cnc23)ccc1C(=O)NC
InChIInChI=1S/C22H21F3N8O2/c1-3-12-8-13(4-5-14(12)21(35)27-2)30-19-20-29-9-16(33(20)7-6-28-19)15-10-32(11-17(26)34)31-18(15)22(23,24)25/h4-10H,3,11H2,1-2H3,(H2,26,34)(H,27,35)(H,28,30)
InChIKeyRJWCXMVKWMJTMQ-UHFFFAOYSA-N
XLogP2.76
TPSA132.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-(2-amino-2-oxoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-methylbenzamide?
The IUPAC name of 4-[[3-[1-(2-amino-2-oxoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-methylbenzamide (CID 157024670) is 4-[[3-[1-(2-amino-2-oxoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-methylbenzamide.
What is the SMILES notation for 4-[[3-[1-(2-amino-2-oxoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-methylbenzamide?
The canonical SMILES for 4-[[3-[1-(2-amino-2-oxoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-methylbenzamide is CCc1cc(Nc2nccn3c(-c4cn(CC(N)=O)nc4C(F)(F)F)cnc23)ccc1C(=O)NC.
What is the InChIKey of 4-[[3-[1-(2-amino-2-oxoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-methylbenzamide?
The InChIKey is RJWCXMVKWMJTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N8O2/c1-3-12-8-13(4-5-14(12)21(35)27-2)30-19-20-29-9-16(33(20)7-6-28-19)15-10-32(11-17(26)34)31-18(15)22(23,24)25/h4-10H,3,11H2,1-2H3,(H2,26,34)(H,27,35)(H,28,30).
What are the key properties of 4-[[3-[1-(2-amino-2-oxoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-methylbenzamide?
4-[[3-[1-(2-amino-2-oxoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-methylbenzamide has a molecular weight of 486.46 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[1-(2-amino-2-oxoethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-methylbenzamide is sourced from PubChem (CID 157024670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).