4-[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]-N-(4-cyclopropyl-2-pyridinyl)-5-ethoxy-2-fluorobenzamide

C31H32FN7O3 — CID 76900673

IUPAC4-[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]-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)n2ccnc(N)c12
InChIInChI=1S/C31H32FN7O3/c1-2-42-24-15-21(31(41)36-25-13-18(9-10-34-25)17-3-4-17)23(32)14-22(24)27-28-29(33)35-11-12-38(28)30(37-27)19-5-6-20-7-8-26(40)39(20)16-19/h9-15,17,19-20H,2-8,16H2,1H3,(H2,33,35)(H,34,36,41)/t19-,20+/m1/s1
InChIKeyPKXRRIIXEATPGM-UXHICEINSA-N
MW569.64 g/mol
LogP4.91
Rot. Bonds7

About 4-[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]-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]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-5-ethoxy-2-fluorobenzamide (PubChem CID 76900673) has the molecular formula C31H32FN7O3 and a molecular weight of 569.64 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]imidazo[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]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-5-ethoxy-2-fluorobenzamide
PubChem CID76900673
Molecular FormulaC31H32FN7O3
Molecular Weight569.64 g/mol
Exact Mass569.26
IUPAC Name4-[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]-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)n2ccnc(N)c12
InChIInChI=1S/C31H32FN7O3/c1-2-42-24-15-21(31(41)36-25-13-18(9-10-34-25)17-3-4-17)23(32)14-22(24)27-28-29(33)35-11-12-38(28)30(37-27)19-5-6-20-7-8-26(40)39(20)16-19/h9-15,17,19-20H,2-8,16H2,1H3,(H2,33,35)(H,34,36,41)/t19-,20+/m1/s1
InChIKeyPKXRRIIXEATPGM-UXHICEINSA-N
XLogP4.91
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.64
LogP ≤ 54.91
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]imidazo[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]imidazo[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]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-5-ethoxy-2-fluorobenzamide (CID 76900673) is 4-[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]-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]imidazo[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]imidazo[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)n2ccnc(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]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-5-ethoxy-2-fluorobenzamide?
The InChIKey is PKXRRIIXEATPGM-UXHICEINSA-N. The full InChI is InChI=1S/C31H32FN7O3/c1-2-42-24-15-21(31(41)36-25-13-18(9-10-34-25)17-3-4-17)23(32)14-22(24)27-28-29(33)35-11-12-38(28)30(37-27)19-5-6-20-7-8-26(40)39(20)16-19/h9-15,17,19-20H,2-8,16H2,1H3,(H2,33,35)(H,34,36,41)/t19-,20+/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]imidazo[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]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-5-ethoxy-2-fluorobenzamide has a molecular weight of 569.64 g/mol, XLogP of 4.91, 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]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)-5-ethoxy-2-fluorobenzamide is sourced from PubChem (CID 76900673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).