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-cyclopropyloxy-2-pyridinyl)-3-fluorobenzamide

C29H28FN7O3 — CID 76902943

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-cyclopropyloxy-2-pyridinyl)-3-fluorobenzamide
SMILESNc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(OC5CC5)ccn4)cc3F)c12
InChIInChI=1S/C29H28FN7O3/c30-22-13-16(29(39)34-23-14-20(9-10-32-23)40-19-5-6-19)2-7-21(22)25-26-27(31)33-11-12-36(26)28(35-25)17-1-3-18-4-8-24(38)37(18)15-17/h2,7,9-14,17-19H,1,3-6,8,15H2,(H2,31,33)(H,32,34,39)/t17-,18+/m1/s1
InChIKeyRRVKCPQCTDDVND-MSOLQXFVSA-N
MW541.59 g/mol
LogP4.17
Rot. Bonds6

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-cyclopropyloxy-2-pyridinyl)-3-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-cyclopropyloxy-2-pyridinyl)-3-fluorobenzamide (PubChem CID 76902943) has the molecular formula C29H28FN7O3 and a molecular weight of 541.59 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-cyclopropyloxy-2-pyridinyl)-3-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-cyclopropyloxy-2-pyridinyl)-3-fluorobenzamide
PubChem CID76902943
Molecular FormulaC29H28FN7O3
Molecular Weight541.59 g/mol
Exact Mass541.22
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-cyclopropyloxy-2-pyridinyl)-3-fluorobenzamide
SMILESNc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(OC5CC5)ccn4)cc3F)c12
InChIInChI=1S/C29H28FN7O3/c30-22-13-16(29(39)34-23-14-20(9-10-32-23)40-19-5-6-19)2-7-21(22)25-26-27(31)33-11-12-36(26)28(35-25)17-1-3-18-4-8-24(38)37(18)15-17/h2,7,9-14,17-19H,1,3-6,8,15H2,(H2,31,33)(H,32,34,39)/t17-,18+/m1/s1
InChIKeyRRVKCPQCTDDVND-MSOLQXFVSA-N
XLogP4.17
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.59
LogP ≤ 54.17
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-cyclopropyloxy-2-pyridinyl)-3-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-cyclopropyloxy-2-pyridinyl)-3-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-cyclopropyloxy-2-pyridinyl)-3-fluorobenzamide (CID 76902943) 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-cyclopropyloxy-2-pyridinyl)-3-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-cyclopropyloxy-2-pyridinyl)-3-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-cyclopropyloxy-2-pyridinyl)-3-fluorobenzamide is Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(OC5CC5)ccn4)cc3F)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-cyclopropyloxy-2-pyridinyl)-3-fluorobenzamide?
The InChIKey is RRVKCPQCTDDVND-MSOLQXFVSA-N. The full InChI is InChI=1S/C29H28FN7O3/c30-22-13-16(29(39)34-23-14-20(9-10-32-23)40-19-5-6-19)2-7-21(22)25-26-27(31)33-11-12-36(26)28(35-25)17-1-3-18-4-8-24(38)37(18)15-17/h2,7,9-14,17-19H,1,3-6,8,15H2,(H2,31,33)(H,32,34,39)/t17-,18+/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-cyclopropyloxy-2-pyridinyl)-3-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-cyclopropyloxy-2-pyridinyl)-3-fluorobenzamide has a molecular weight of 541.59 g/mol, XLogP of 4.17, 6 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-cyclopropyloxy-2-pyridinyl)-3-fluorobenzamide is sourced from PubChem (CID 76902943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).