4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-2-chloro-5-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C29H26ClF4N7O3 — CID 121457259

IUPAC4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-2-chloro-5-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)c(Cl)cc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2c(F)cnc(N)c12
InChIInChI=1S/C29H26ClF4N7O3/c1-2-44-20-11-17(28(43)38-22-9-15(7-8-36-22)29(32,33)34)19(30)10-18(20)24-25-26(35)37-12-21(31)41(25)27(39-24)14-3-4-16-5-6-23(42)40(16)13-14/h7-12,14,16H,2-6,13H2,1H3,(H2,35,37)(H,36,38,43)/t14-,16+/m1/s1
InChIKeyGFCFHOZNJXPMPR-ZBFHGGJFSA-N
MW632.02 g/mol
LogP5.70
Rot. Bonds6

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

4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-2-chloro-5-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 121457259) has the molecular formula C29H26ClF4N7O3 and a molecular weight of 632.02 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-fluoroimidazo[1,5-a]pyrazin-1-yl]-2-chloro-5-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-2-chloro-5-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID121457259
Molecular FormulaC29H26ClF4N7O3
Molecular Weight632.02 g/mol
Exact Mass631.17
IUPAC Name4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-2-chloro-5-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)c(Cl)cc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2c(F)cnc(N)c12
InChIInChI=1S/C29H26ClF4N7O3/c1-2-44-20-11-17(28(43)38-22-9-15(7-8-36-22)29(32,33)34)19(30)10-18(20)24-25-26(35)37-12-21(31)41(25)27(39-24)14-3-4-16-5-6-23(42)40(16)13-14/h7-12,14,16H,2-6,13H2,1H3,(H2,35,37)(H,36,38,43)/t14-,16+/m1/s1
InChIKeyGFCFHOZNJXPMPR-ZBFHGGJFSA-N
XLogP5.70
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.02
LogP ≤ 55.70
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-fluoroimidazo[1,5-a]pyrazin-1-yl]-2-chloro-5-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]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]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-2-chloro-5-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-2-chloro-5-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 121457259) is 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-2-chloro-5-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]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]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-2-chloro-5-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-2-chloro-5-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)c(Cl)cc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2c(F)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-fluoroimidazo[1,5-a]pyrazin-1-yl]-2-chloro-5-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is GFCFHOZNJXPMPR-ZBFHGGJFSA-N. The full InChI is InChI=1S/C29H26ClF4N7O3/c1-2-44-20-11-17(28(43)38-22-9-15(7-8-36-22)29(32,33)34)19(30)10-18(20)24-25-26(35)37-12-21(31)41(25)27(39-24)14-3-4-16-5-6-23(42)40(16)13-14/h7-12,14,16H,2-6,13H2,1H3,(H2,35,37)(H,36,38,43)/t14-,16+/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-fluoroimidazo[1,5-a]pyrazin-1-yl]-2-chloro-5-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-2-chloro-5-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 632.02 g/mol, XLogP of 5.70, 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]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-2-chloro-5-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 121457259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).