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-chloro-5-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C29H27ClF3N7O3 — CID 121456284

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-chloro-5-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc(Cl)c1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C29H27ClF3N7O3/c1-2-43-20-12-16(28(42)37-21-13-17(7-8-35-21)29(31,32)33)11-19(30)23(20)24-25-26(34)36-9-10-39(25)27(38-24)15-3-4-18-5-6-22(41)40(18)14-15/h7-13,15,18H,2-6,14H2,1H3,(H2,34,36)(H,35,37,42)/t15-,18+/m1/s1
InChIKeyNWFMQXFUZACNML-QAPCUYQASA-N
MW614.03 g/mol
LogP5.57
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-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]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-5-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 121456284) has the molecular formula C29H27ClF3N7O3 and a molecular weight of 614.03 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-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]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-5-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID121456284
Molecular FormulaC29H27ClF3N7O3
Molecular Weight614.03 g/mol
Exact Mass613.18
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-chloro-5-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc(Cl)c1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C29H27ClF3N7O3/c1-2-43-20-12-16(28(42)37-21-13-17(7-8-35-21)29(31,32)33)11-19(30)23(20)24-25-26(34)36-9-10-39(25)27(38-24)15-3-4-18-5-6-22(41)40(18)14-15/h7-13,15,18H,2-6,14H2,1H3,(H2,34,36)(H,35,37,42)/t15-,18+/m1/s1
InChIKeyNWFMQXFUZACNML-QAPCUYQASA-N
XLogP5.57
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.03
LogP ≤ 55.57
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]-3-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]imidazo[1,5-a]pyrazin-1-yl]-3-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]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-5-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 121456284) 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-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]imidazo[1,5-a]pyrazin-1-yl]-3-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]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-5-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc(Cl)c1-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]-3-chloro-5-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is NWFMQXFUZACNML-QAPCUYQASA-N. The full InChI is InChI=1S/C29H27ClF3N7O3/c1-2-43-20-12-16(28(42)37-21-13-17(7-8-35-21)29(31,32)33)11-19(30)23(20)24-25-26(34)36-9-10-39(25)27(38-24)15-3-4-18-5-6-22(41)40(18)14-15/h7-13,15,18H,2-6,14H2,1H3,(H2,34,36)(H,35,37,42)/t15-,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]-3-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]imidazo[1,5-a]pyrazin-1-yl]-3-chloro-5-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 614.03 g/mol, XLogP of 5.57, 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]-3-chloro-5-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 121456284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).