4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxybenzamide

C30H30ClF2N7O3 — CID 121456341

IUPAC4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(C)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2c(Cl)cnc(N)c12
InChIInChI=1S/C30H30ClF2N7O3/c1-3-43-21-12-16(29(42)37-23-13-18(10-11-35-23)30(2,32)33)5-8-20(21)25-26-27(34)36-14-22(31)40(26)28(38-25)17-4-6-19-7-9-24(41)39(19)15-17/h5,8,10-14,17,19H,3-4,6-7,9,15H2,1-2H3,(H2,34,36)(H,35,37,42)/t17-,19+/m1/s1
InChIKeyMSSCOIFDZLTKTL-MJGOQNOKSA-N
MW610.07 g/mol
LogP5.66
Rot. Bonds7

About 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxybenzamide

4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxybenzamide (PubChem CID 121456341) has the molecular formula C30H30ClF2N7O3 and a molecular weight of 610.07 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-chloroimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxybenzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxybenzamide
PubChem CID121456341
Molecular FormulaC30H30ClF2N7O3
Molecular Weight610.07 g/mol
Exact Mass609.21
IUPAC Name4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2cc(C(C)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2c(Cl)cnc(N)c12
InChIInChI=1S/C30H30ClF2N7O3/c1-3-43-21-12-16(29(42)37-23-13-18(10-11-35-23)30(2,32)33)5-8-20(21)25-26-27(34)36-14-22(31)40(26)28(38-25)17-4-6-19-7-9-24(41)39(19)15-17/h5,8,10-14,17,19H,3-4,6-7,9,15H2,1-2H3,(H2,34,36)(H,35,37,42)/t17-,19+/m1/s1
InChIKeyMSSCOIFDZLTKTL-MJGOQNOKSA-N
XLogP5.66
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.07
LogP ≤ 55.66
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-chloroimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxybenzamide with MolForge

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Related Compounds

4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-cyclopropyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90283746
4-[8-amino-5-chloro-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 123347763
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90282975
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-cyanoimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 121457239
4-[8-amino-5-chloro-3-(6-methyl-1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 145112606
4-[3-[(2R,6R,8aS)-2-(cyclopropylmethyl)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-8-amino-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 121456360
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclobutyl-2-pyridinyl)-3-methoxybenzamide
CID 90283086
4-[8-amino-5-chloro-3-[(2R,5S)-5-methyl-4-propanoylmorpholin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 121455096
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-cyclopropyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90283326
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]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90283062
4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-(difluoromethoxy)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 123206835
4-[8-amino-5-chloro-1-[2-methoxy-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclohexane-1-carboxylic acid
CID 121455850

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-chloroimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxybenzamide?
The IUPAC name of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxybenzamide (CID 121456341) is 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxybenzamide.
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-chloroimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxybenzamide?
The canonical SMILES for 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxybenzamide is CCOc1cc(C(=O)Nc2cc(C(C)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2c(Cl)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-chloroimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxybenzamide?
The InChIKey is MSSCOIFDZLTKTL-MJGOQNOKSA-N. The full InChI is InChI=1S/C30H30ClF2N7O3/c1-3-43-21-12-16(29(42)37-23-13-18(10-11-35-23)30(2,32)33)5-8-20(21)25-26-27(34)36-14-22(31)40(26)28(38-25)17-4-6-19-7-9-24(41)39(19)15-17/h5,8,10-14,17,19H,3-4,6-7,9,15H2,1-2H3,(H2,34,36)(H,35,37,42)/t17-,19+/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-chloroimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxybenzamide?
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxybenzamide has a molecular weight of 610.07 g/mol, XLogP of 5.66, 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]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-N-[4-(1,1-difluoroethyl)-2-pyridinyl]-3-ethoxybenzamide is sourced from PubChem (CID 121456341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).