4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-5-ethoxy-2-fluorobenzamide

C31H31ClFN7O3 — CID 76900675

IUPAC4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-5-ethoxy-2-fluorobenzamide
SMILESCCOc1cc(C(=O)Nc2cc(C3CC3)ccn2)c(F)cc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2c(Cl)cnc(N)c12
InChIInChI=1S/C31H31ClFN7O3/c1-2-43-23-13-20(31(42)37-25-11-17(9-10-35-25)16-3-4-16)22(33)12-21(23)27-28-29(34)36-14-24(32)40(28)30(38-27)18-5-6-19-7-8-26(41)39(19)15-18/h9-14,16,18-19H,2-8,15H2,1H3,(H2,34,36)(H,35,37,42)/t18-,19+/m1/s1
InChIKeyLFUDJFPAMDXZIR-MOPGFXCFSA-N
MW604.09 g/mol
LogP5.56
Rot. Bonds7

About 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-5-ethoxy-2-fluorobenzamide

4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-5-ethoxy-2-fluorobenzamide (PubChem CID 76900675) has the molecular formula C31H31ClFN7O3 and a molecular weight of 604.09 g/mol. Its IUPAC name is 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-5-ethoxy-2-fluorobenzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-5-ethoxy-2-fluorobenzamide
PubChem CID76900675
Molecular FormulaC31H31ClFN7O3
Molecular Weight604.09 g/mol
Exact Mass603.22
IUPAC Name4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-5-ethoxy-2-fluorobenzamide
SMILESCCOc1cc(C(=O)Nc2cc(C3CC3)ccn2)c(F)cc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2c(Cl)cnc(N)c12
InChIInChI=1S/C31H31ClFN7O3/c1-2-43-23-13-20(31(42)37-25-11-17(9-10-35-25)16-3-4-16)22(33)12-21(23)27-28-29(34)36-14-24(32)40(28)30(38-27)18-5-6-19-7-8-26(41)39(19)15-18/h9-14,16,18-19H,2-8,15H2,1H3,(H2,34,36)(H,35,37,42)/t18-,19+/m1/s1
InChIKeyLFUDJFPAMDXZIR-MOPGFXCFSA-N
XLogP5.56
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.09
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-5-ethoxy-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-5-ethoxy-2-fluorobenzamide?
The IUPAC name of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-5-ethoxy-2-fluorobenzamide (CID 76900675) is 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-5-ethoxy-2-fluorobenzamide.
What is the SMILES notation for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-5-ethoxy-2-fluorobenzamide?
The canonical SMILES for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-5-ethoxy-2-fluorobenzamide is CCOc1cc(C(=O)Nc2cc(C3CC3)ccn2)c(F)cc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2c(Cl)cnc(N)c12.
What is the InChIKey of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-5-ethoxy-2-fluorobenzamide?
The InChIKey is LFUDJFPAMDXZIR-MOPGFXCFSA-N. The full InChI is InChI=1S/C31H31ClFN7O3/c1-2-43-23-13-20(31(42)37-25-11-17(9-10-35-25)16-3-4-16)22(33)12-21(23)27-28-29(34)36-14-24(32)40(28)30(38-27)18-5-6-19-7-8-26(41)39(19)15-18/h9-14,16,18-19H,2-8,15H2,1H3,(H2,34,36)(H,35,37,42)/t18-,19+/m1/s1.
What are the key properties of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-5-ethoxy-2-fluorobenzamide?
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-5-ethoxy-2-fluorobenzamide has a molecular weight of 604.09 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-5-ethoxy-2-fluorobenzamide is sourced from PubChem (CID 76900675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).