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]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide

C29H30F3N9O3 — CID 90283901

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]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
SMILESCn1nc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)c(OC3CNC3)c2)cc1C(F)(F)F
InChIInChI=1S/C29H30F3N9O3/c1-39-21(29(30,31)32)11-22(38-39)36-28(43)15-3-6-19(20(10-15)44-18-12-34-13-18)24-25-26(33)35-8-9-40(25)27(37-24)16-2-4-17-5-7-23(42)41(17)14-16/h3,6,8-11,16-18,34H,2,4-5,7,12-14H2,1H3,(H2,33,35)(H,36,38,43)/t16-,17+/m1/s1
InChIKeyJJUZLYKAJBZXPN-SJORKVTESA-N
MW609.61 g/mol
LogP3.20
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]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide

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]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide (PubChem CID 90283901) has the molecular formula C29H30F3N9O3 and a molecular weight of 609.61 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]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide.

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]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
PubChem CID90283901
Molecular FormulaC29H30F3N9O3
Molecular Weight609.61 g/mol
Exact Mass609.24
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]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
SMILESCn1nc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)c(OC3CNC3)c2)cc1C(F)(F)F
InChIInChI=1S/C29H30F3N9O3/c1-39-21(29(30,31)32)11-22(38-39)36-28(43)15-3-6-19(20(10-15)44-18-12-34-13-18)24-25-26(33)35-8-9-40(25)27(37-24)16-2-4-17-5-7-23(42)41(17)14-16/h3,6,8-11,16-18,34H,2,4-5,7,12-14H2,1H3,(H2,33,35)(H,36,38,43)/t16-,17+/m1/s1
InChIKeyJJUZLYKAJBZXPN-SJORKVTESA-N
XLogP3.20
TPSA144.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.61
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide 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]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
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]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide (CID 90283901) 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]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide.
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]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
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]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide is Cn1nc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)c(OC3CNC3)c2)cc1C(F)(F)F.
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]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
The InChIKey is JJUZLYKAJBZXPN-SJORKVTESA-N. The full InChI is InChI=1S/C29H30F3N9O3/c1-39-21(29(30,31)32)11-22(38-39)36-28(43)15-3-6-19(20(10-15)44-18-12-34-13-18)24-25-26(33)35-8-9-40(25)27(37-24)16-2-4-17-5-7-23(42)41(17)14-16/h3,6,8-11,16-18,34H,2,4-5,7,12-14H2,1H3,(H2,33,35)(H,36,38,43)/t16-,17+/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]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide?
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]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide has a molecular weight of 609.61 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 10 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]-3-(azetidin-3-yloxy)-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 90283901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).