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

C28H25F4N7O3 — CID 76900861

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-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc(F)c1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C28H25F4N7O3/c1-42-19-11-15(27(41)36-20-12-16(6-7-34-20)28(30,31)32)10-18(29)22(19)23-24-25(33)35-8-9-38(24)26(37-23)14-2-3-17-4-5-21(40)39(17)13-14/h6-12,14,17H,2-5,13H2,1H3,(H2,33,35)(H,34,36,41)/t14-,17+/m1/s1
InChIKeyQUXAARRTHGDZEU-PBHICJAKSA-N
MW583.55 g/mol
LogP4.66
Rot. Bonds5

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-fluoro-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]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 76900861) has the molecular formula C28H25F4N7O3 and a molecular weight of 583.55 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-fluoro-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]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID76900861
Molecular FormulaC28H25F4N7O3
Molecular Weight583.55 g/mol
Exact Mass583.20
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-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc(F)c1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C28H25F4N7O3/c1-42-19-11-15(27(41)36-20-12-16(6-7-34-20)28(30,31)32)10-18(29)22(19)23-24-25(33)35-8-9-38(24)26(37-23)14-2-3-17-4-5-21(40)39(17)13-14/h6-12,14,17H,2-5,13H2,1H3,(H2,33,35)(H,34,36,41)/t14-,17+/m1/s1
InChIKeyQUXAARRTHGDZEU-PBHICJAKSA-N
XLogP4.66
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.55
LogP ≤ 54.66
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]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-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]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-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]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 76900861) 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-fluoro-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]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-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]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc(F)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-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is QUXAARRTHGDZEU-PBHICJAKSA-N. The full InChI is InChI=1S/C28H25F4N7O3/c1-42-19-11-15(27(41)36-20-12-16(6-7-34-20)28(30,31)32)10-18(29)22(19)23-24-25(33)35-8-9-38(24)26(37-23)14-2-3-17-4-5-21(40)39(17)13-14/h6-12,14,17H,2-5,13H2,1H3,(H2,33,35)(H,34,36,41)/t14-,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-fluoro-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]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 583.55 g/mol, XLogP of 4.66, 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]imidazo[1,5-a]pyrazin-1-yl]-3-fluoro-5-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 76900861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).