2-[2-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]acetic acid

C29H26F3N7O4 — CID 138584153

IUPAC2-[2-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]acetic acid
SMILESNc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3CC(=O)O)c12
InChIInChI=1S/C29H26F3N7O4/c30-29(31,32)18-7-8-34-21(13-18)36-28(43)15-2-5-20(17(11-15)12-23(41)42)24-25-26(33)35-9-10-38(25)27(37-24)16-1-3-19-4-6-22(40)39(19)14-16/h2,5,7-11,13,16,19H,1,3-4,6,12,14H2,(H2,33,35)(H,41,42)(H,34,36,43)/t16-,19+/m1/s1
InChIKeyRDPKPEOERVPZJN-APWZRJJASA-N
MW593.57 g/mol
LogP4.14
Rot. Bonds6

About 2-[2-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]acetic acid

2-[2-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]acetic acid (PubChem CID 138584153) has the molecular formula C29H26F3N7O4 and a molecular weight of 593.57 g/mol. Its IUPAC name is 2-[2-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]acetic acid
PubChem CID138584153
Molecular FormulaC29H26F3N7O4
Molecular Weight593.57 g/mol
Exact Mass593.20
IUPAC Name2-[2-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]acetic acid
SMILESNc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3CC(=O)O)c12
InChIInChI=1S/C29H26F3N7O4/c30-29(31,32)18-7-8-34-21(13-18)36-28(43)15-2-5-20(17(11-15)12-23(41)42)24-25-26(33)35-9-10-38(25)27(37-24)16-1-3-19-4-6-22(40)39(19)14-16/h2,5,7-11,13,16,19H,1,3-4,6,12,14H2,(H2,33,35)(H,41,42)(H,34,36,43)/t16-,19+/m1/s1
InChIKeyRDPKPEOERVPZJN-APWZRJJASA-N
XLogP4.14
TPSA155.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.57
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[2-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]acetic acid (CID 138584153) is 2-[2-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]acetic acid is Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3CC(=O)O)c12.
What is the InChIKey of 2-[2-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]acetic acid?
The InChIKey is RDPKPEOERVPZJN-APWZRJJASA-N. The full InChI is InChI=1S/C29H26F3N7O4/c30-29(31,32)18-7-8-34-21(13-18)36-28(43)15-2-5-20(17(11-15)12-23(41)42)24-25-26(33)35-9-10-38(25)27(37-24)16-1-3-19-4-6-22(40)39(19)14-16/h2,5,7-11,13,16,19H,1,3-4,6,12,14H2,(H2,33,35)(H,41,42)(H,34,36,43)/t16-,19+/m1/s1.
What are the key properties of 2-[2-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]acetic acid?
2-[2-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]acetic acid has a molecular weight of 593.57 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]acetic acid is sourced from PubChem (CID 138584153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).