4-[3-[(7R,9aS)-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]-2-chloro-5-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide

C32H37ClF3N9O3 — CID 121461275

IUPAC4-[3-[(7R,9aS)-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]-2-chloro-5-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)n(C)n2)c(Cl)cc1-c1nc([C@]2(C)CC[C@H]3CN(C(C)C)CC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C32H37ClF3N9O3/c1-6-48-22-12-19(29(47)39-24-13-23(32(34,35)36)42(5)41-24)21(33)11-20(22)26-27-28(37)38-9-10-44(27)30(40-26)31(4)8-7-18-14-43(17(2)3)15-25(46)45(18)16-31/h9-13,17-18H,6-8,14-16H2,1-5H3,(H2,37,38)(H,39,41,47)/t18-,31+/m0/s1
InChIKeyLJXWQAPQSXWRSM-FZEVHQGJSA-N
MW688.16 g/mol
LogP5.01
Rot. Bonds7

About 4-[3-[(7R,9aS)-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]-2-chloro-5-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide

4-[3-[(7R,9aS)-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]-2-chloro-5-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide (PubChem CID 121461275) has the molecular formula C32H37ClF3N9O3 and a molecular weight of 688.16 g/mol. Its IUPAC name is 4-[3-[(7R,9aS)-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]-2-chloro-5-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-[3-[(7R,9aS)-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]-2-chloro-5-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
PubChem CID121461275
Molecular FormulaC32H37ClF3N9O3
Molecular Weight688.16 g/mol
Exact Mass687.27
IUPAC Name4-[3-[(7R,9aS)-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]-2-chloro-5-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)n(C)n2)c(Cl)cc1-c1nc([C@]2(C)CC[C@H]3CN(C(C)C)CC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C32H37ClF3N9O3/c1-6-48-22-12-19(29(47)39-24-13-23(32(34,35)36)42(5)41-24)21(33)11-20(22)26-27-28(37)38-9-10-44(27)30(40-26)31(4)8-7-18-14-43(17(2)3)15-25(46)45(18)16-31/h9-13,17-18H,6-8,14-16H2,1-5H3,(H2,37,38)(H,39,41,47)/t18-,31+/m0/s1
InChIKeyLJXWQAPQSXWRSM-FZEVHQGJSA-N
XLogP5.01
TPSA135.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.16
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[3-[(7R,9aS)-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]-2-chloro-5-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-[(7R,9aS)-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]-2-chloro-5-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
The IUPAC name of 4-[3-[(7R,9aS)-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]-2-chloro-5-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide (CID 121461275) is 4-[3-[(7R,9aS)-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]-2-chloro-5-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-[3-[(7R,9aS)-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]-2-chloro-5-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
The canonical SMILES for 4-[3-[(7R,9aS)-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]-2-chloro-5-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)n(C)n2)c(Cl)cc1-c1nc([C@]2(C)CC[C@H]3CN(C(C)C)CC(=O)N3C2)n2ccnc(N)c12.
What is the InChIKey of 4-[3-[(7R,9aS)-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]-2-chloro-5-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
The InChIKey is LJXWQAPQSXWRSM-FZEVHQGJSA-N. The full InChI is InChI=1S/C32H37ClF3N9O3/c1-6-48-22-12-19(29(47)39-24-13-23(32(34,35)36)42(5)41-24)21(33)11-20(22)26-27-28(37)38-9-10-44(27)30(40-26)31(4)8-7-18-14-43(17(2)3)15-25(46)45(18)16-31/h9-13,17-18H,6-8,14-16H2,1-5H3,(H2,37,38)(H,39,41,47)/t18-,31+/m0/s1.
What are the key properties of 4-[3-[(7R,9aS)-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]-2-chloro-5-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
4-[3-[(7R,9aS)-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]-2-chloro-5-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide has a molecular weight of 688.16 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(7R,9aS)-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]-2-chloro-5-ethoxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 121461275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).