7-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid

C39H39F3N8O7 — CID 121456262

IUPAC7-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C2CCC3CN(C(=O)O)CC(=O)N3C2)n2ccnc(NCc3ccc(OC)cc3OC)c12
InChIInChI=1S/C39H39F3N8O7/c1-4-57-30-15-22(37(52)46-31-16-25(11-12-43-31)39(40,41)42)7-10-28(30)33-34-35(45-18-23-6-9-27(55-2)17-29(23)56-3)44-13-14-49(34)36(47-33)24-5-8-26-20-48(38(53)54)21-32(51)50(26)19-24/h6-7,9-17,24,26H,4-5,8,18-21H2,1-3H3,(H,44,45)(H,53,54)(H,43,46,52)
InChIKeySIHUIDWWLTUSFQ-UHFFFAOYSA-N
MW788.78 g/mol
LogP6.16
Rot. Bonds11

About 7-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid

7-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid (PubChem CID 121456262) has the molecular formula C39H39F3N8O7 and a molecular weight of 788.78 g/mol. Its IUPAC name is 7-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name7-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid
PubChem CID121456262
Molecular FormulaC39H39F3N8O7
Molecular Weight788.78 g/mol
Exact Mass788.29
IUPAC Name7-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C2CCC3CN(C(=O)O)CC(=O)N3C2)n2ccnc(NCc3ccc(OC)cc3OC)c12
InChIInChI=1S/C39H39F3N8O7/c1-4-57-30-15-22(37(52)46-31-16-25(11-12-43-31)39(40,41)42)7-10-28(30)33-34-35(45-18-23-6-9-27(55-2)17-29(23)56-3)44-13-14-49(34)36(47-33)24-5-8-26-20-48(38(53)54)21-32(51)50(26)19-24/h6-7,9-17,24,26H,4-5,8,18-21H2,1-3H3,(H,44,45)(H,53,54)(H,43,46,52)
InChIKeySIHUIDWWLTUSFQ-UHFFFAOYSA-N
XLogP6.16
TPSA172.75 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.78
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 7-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid?
The IUPAC name of 7-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid (CID 121456262) is 7-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid.
What is the SMILES notation for 7-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid?
The canonical SMILES for 7-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc(C2CCC3CN(C(=O)O)CC(=O)N3C2)n2ccnc(NCc3ccc(OC)cc3OC)c12.
What is the InChIKey of 7-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid?
The InChIKey is SIHUIDWWLTUSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F3N8O7/c1-4-57-30-15-22(37(52)46-31-16-25(11-12-43-31)39(40,41)42)7-10-28(30)33-34-35(45-18-23-6-9-27(55-2)17-29(23)56-3)44-13-14-49(34)36(47-33)24-5-8-26-20-48(38(53)54)21-32(51)50(26)19-24/h6-7,9-17,24,26H,4-5,8,18-21H2,1-3H3,(H,44,45)(H,53,54)(H,43,46,52).
What are the key properties of 7-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid?
7-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid has a molecular weight of 788.78 g/mol, XLogP of 6.16, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-[(2,4-dimethoxyphenyl)methylamino]-1-[2-ethoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazine-2-carboxylic acid is sourced from PubChem (CID 121456262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).