2-[(7R,9aS)-7-[8-amino-1-[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]pyrazin-2-yl]acetic acid

C29H27F3N8O4 — CID 77107656

IUPAC2-[(7R,9aS)-7-[8-amino-1-[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]pyrazin-2-yl]acetic acid
SMILESNc1nccn2c([C@@H]3CC[C@H]4CN(CC(=O)O)CC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C29H27F3N8O4/c30-29(31,32)19-7-8-34-21(11-19)36-28(44)17-3-1-16(2-4-17)24-25-26(33)35-9-10-39(25)27(37-24)18-5-6-20-13-38(15-23(42)43)14-22(41)40(20)12-18/h1-4,7-11,18,20H,5-6,12-15H2,(H2,33,35)(H,42,43)(H,34,36,44)/t18-,20+/m1/s1
InChIKeyPWFPFIZORJMGLA-QUCCMNQESA-N
MW608.58 g/mol
LogP3.12
Rot. Bonds6

About 2-[(7R,9aS)-7-[8-amino-1-[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]pyrazin-2-yl]acetic acid

2-[(7R,9aS)-7-[8-amino-1-[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]pyrazin-2-yl]acetic acid (PubChem CID 77107656) has the molecular formula C29H27F3N8O4 and a molecular weight of 608.58 g/mol. Its IUPAC name is 2-[(7R,9aS)-7-[8-amino-1-[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]pyrazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(7R,9aS)-7-[8-amino-1-[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]pyrazin-2-yl]acetic acid
PubChem CID77107656
Molecular FormulaC29H27F3N8O4
Molecular Weight608.58 g/mol
Exact Mass608.21
IUPAC Name2-[(7R,9aS)-7-[8-amino-1-[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]pyrazin-2-yl]acetic acid
SMILESNc1nccn2c([C@@H]3CC[C@H]4CN(CC(=O)O)CC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C29H27F3N8O4/c30-29(31,32)19-7-8-34-21(11-19)36-28(44)17-3-1-16(2-4-17)24-25-26(33)35-9-10-39(25)27(37-24)18-5-6-20-13-38(15-23(42)43)14-22(41)40(20)12-18/h1-4,7-11,18,20H,5-6,12-15H2,(H2,33,35)(H,42,43)(H,34,36,44)/t18-,20+/m1/s1
InChIKeyPWFPFIZORJMGLA-QUCCMNQESA-N
XLogP3.12
TPSA159.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.58
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(7R,9aS)-7-[8-amino-1-[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]pyrazin-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(7R,9aS)-7-[8-amino-1-[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]pyrazin-2-yl]acetic acid?
The IUPAC name of 2-[(7R,9aS)-7-[8-amino-1-[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]pyrazin-2-yl]acetic acid (CID 77107656) is 2-[(7R,9aS)-7-[8-amino-1-[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]pyrazin-2-yl]acetic acid.
What is the SMILES notation for 2-[(7R,9aS)-7-[8-amino-1-[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]pyrazin-2-yl]acetic acid?
The canonical SMILES for 2-[(7R,9aS)-7-[8-amino-1-[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]pyrazin-2-yl]acetic acid is Nc1nccn2c([C@@H]3CC[C@H]4CN(CC(=O)O)CC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.
What is the InChIKey of 2-[(7R,9aS)-7-[8-amino-1-[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]pyrazin-2-yl]acetic acid?
The InChIKey is PWFPFIZORJMGLA-QUCCMNQESA-N. The full InChI is InChI=1S/C29H27F3N8O4/c30-29(31,32)19-7-8-34-21(11-19)36-28(44)17-3-1-16(2-4-17)24-25-26(33)35-9-10-39(25)27(37-24)18-5-6-20-13-38(15-23(42)43)14-22(41)40(20)12-18/h1-4,7-11,18,20H,5-6,12-15H2,(H2,33,35)(H,42,43)(H,34,36,44)/t18-,20+/m1/s1.
What are the key properties of 2-[(7R,9aS)-7-[8-amino-1-[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]pyrazin-2-yl]acetic acid?
2-[(7R,9aS)-7-[8-amino-1-[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]pyrazin-2-yl]acetic acid has a molecular weight of 608.58 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R,9aS)-7-[8-amino-1-[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]pyrazin-2-yl]acetic acid is sourced from PubChem (CID 77107656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).