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

C28H24Cl2F3N7O3 — CID 90283372

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]-2-chloro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)c(Cl)cc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2c(Cl)cnc(N)c12
InChIInChI=1S/C28H24Cl2F3N7O3/c1-43-19-10-16(27(42)37-21-8-14(6-7-35-21)28(31,32)33)18(29)9-17(19)23-24-25(34)36-11-20(30)40(24)26(38-23)13-2-3-15-4-5-22(41)39(15)12-13/h6-11,13,15H,2-5,12H2,1H3,(H2,34,36)(H,35,37,42)/t13-,15+/m1/s1
InChIKeyJNSDUNLOLSPFLV-HIFRSBDPSA-N
MW634.45 g/mol
LogP5.83
Rot. Bonds5

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]-2-chloro-5-methoxy-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-chloroimidazo[1,5-a]pyrazin-1-yl]-2-chloro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 90283372) has the molecular formula C28H24Cl2F3N7O3 and a molecular weight of 634.45 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]-2-chloro-5-methoxy-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-chloroimidazo[1,5-a]pyrazin-1-yl]-2-chloro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID90283372
Molecular FormulaC28H24Cl2F3N7O3
Molecular Weight634.45 g/mol
Exact Mass633.13
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]-2-chloro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)c(Cl)cc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2c(Cl)cnc(N)c12
InChIInChI=1S/C28H24Cl2F3N7O3/c1-43-19-10-16(27(42)37-21-8-14(6-7-35-21)28(31,32)33)18(29)9-17(19)23-24-25(34)36-11-20(30)40(24)26(38-23)13-2-3-15-4-5-22(41)39(15)12-13/h6-11,13,15H,2-5,12H2,1H3,(H2,34,36)(H,35,37,42)/t13-,15+/m1/s1
InChIKeyJNSDUNLOLSPFLV-HIFRSBDPSA-N
XLogP5.83
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.45
LogP ≤ 55.83
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]-2-chloro-5-methoxy-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-chloroimidazo[1,5-a]pyrazin-1-yl]-2-chloro-5-methoxy-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-chloroimidazo[1,5-a]pyrazin-1-yl]-2-chloro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 90283372) 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]-2-chloro-5-methoxy-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-chloroimidazo[1,5-a]pyrazin-1-yl]-2-chloro-5-methoxy-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-chloroimidazo[1,5-a]pyrazin-1-yl]-2-chloro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)c(Cl)cc1-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]-2-chloro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is JNSDUNLOLSPFLV-HIFRSBDPSA-N. The full InChI is InChI=1S/C28H24Cl2F3N7O3/c1-43-19-10-16(27(42)37-21-8-14(6-7-35-21)28(31,32)33)18(29)9-17(19)23-24-25(34)36-11-20(30)40(24)26(38-23)13-2-3-15-4-5-22(41)39(15)12-13/h6-11,13,15H,2-5,12H2,1H3,(H2,34,36)(H,35,37,42)/t13-,15+/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]-2-chloro-5-methoxy-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-chloroimidazo[1,5-a]pyrazin-1-yl]-2-chloro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 634.45 g/mol, XLogP of 5.83, 5 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]-2-chloro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 90283372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).