4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide

C32H38F3N9O3 — CID 121455030

IUPAC4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)n(C)n2)ccc1-c1nc([C@@]2(C)CC[C@@H]3CN(C(C)C)CC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C32H38F3N9O3/c1-6-47-22-13-19(29(46)38-24-14-23(32(33,34)35)41(5)40-24)7-8-21(22)26-27-28(36)37-11-12-43(27)30(39-26)31(4)10-9-20-15-42(18(2)3)16-25(45)44(20)17-31/h7-8,11-14,18,20H,6,9-10,15-17H2,1-5H3,(H2,36,37)(H,38,40,46)/t20-,31+/m1/s1
InChIKeyNWIWNHWXFQJQED-QJWGWKRISA-N
MW653.71 g/mol
LogP4.35
Rot. Bonds7

About 4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide

4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide (PubChem CID 121455030) has the molecular formula C32H38F3N9O3 and a molecular weight of 653.71 g/mol. Its IUPAC name is 4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
PubChem CID121455030
Molecular FormulaC32H38F3N9O3
Molecular Weight653.71 g/mol
Exact Mass653.30
IUPAC Name4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)n(C)n2)ccc1-c1nc([C@@]2(C)CC[C@@H]3CN(C(C)C)CC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C32H38F3N9O3/c1-6-47-22-13-19(29(46)38-24-14-23(32(33,34)35)41(5)40-24)7-8-21(22)26-27-28(36)37-11-12-43(27)30(39-26)31(4)10-9-20-15-42(18(2)3)16-25(45)44(20)17-31/h7-8,11-14,18,20H,6,9-10,15-17H2,1-5H3,(H2,36,37)(H,38,40,46)/t20-,31+/m1/s1
InChIKeyNWIWNHWXFQJQED-QJWGWKRISA-N
XLogP4.35
TPSA135.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.71
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
The IUPAC name of 4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide (CID 121455030) is 4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
The canonical SMILES for 4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)n(C)n2)ccc1-c1nc([C@@]2(C)CC[C@@H]3CN(C(C)C)CC(=O)N3C2)n2ccnc(N)c12.
What is the InChIKey of 4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
The InChIKey is NWIWNHWXFQJQED-QJWGWKRISA-N. The full InChI is InChI=1S/C32H38F3N9O3/c1-6-47-22-13-19(29(46)38-24-14-23(32(33,34)35)41(5)40-24)7-8-21(22)26-27-28(36)37-11-12-43(27)30(39-26)31(4)10-9-20-15-42(18(2)3)16-25(45)44(20)17-31/h7-8,11-14,18,20H,6,9-10,15-17H2,1-5H3,(H2,36,37)(H,38,40,46)/t20-,31+/m1/s1.
What are the key properties of 4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide has a molecular weight of 653.71 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(7S,9aR)-7-methyl-4-oxo-2-propan-2-yl-1,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazin-7-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 121455030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).