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-cyclohexyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C33H34F3N7O3 — CID 90283486

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-cyclohexyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OC3CCCCC3)c12
InChIInChI=1S/C33H34F3N7O3/c34-33(35,36)21-12-13-38-26(17-21)40-32(45)19-7-10-24(25(16-19)46-23-4-2-1-3-5-23)28-29-30(37)39-14-15-42(29)31(41-28)20-6-8-22-9-11-27(44)43(22)18-20/h7,10,12-17,20,22-23H,1-6,8-9,11,18H2,(H2,37,39)(H,38,40,45)/t20-,22+/m1/s1
InChIKeyIKDWBEXLTVDOCS-IRLDBZIGSA-N
MW633.68 g/mol
LogP6.22
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-cyclohexyloxy-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-cyclohexyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 90283486) has the molecular formula C33H34F3N7O3 and a molecular weight of 633.68 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-cyclohexyloxy-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-cyclohexyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID90283486
Molecular FormulaC33H34F3N7O3
Molecular Weight633.68 g/mol
Exact Mass633.27
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-cyclohexyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OC3CCCCC3)c12
InChIInChI=1S/C33H34F3N7O3/c34-33(35,36)21-12-13-38-26(17-21)40-32(45)19-7-10-24(25(16-19)46-23-4-2-1-3-5-23)28-29-30(37)39-14-15-42(29)31(41-28)20-6-8-22-9-11-27(44)43(22)18-20/h7,10,12-17,20,22-23H,1-6,8-9,11,18H2,(H2,37,39)(H,38,40,45)/t20-,22+/m1/s1
InChIKeyIKDWBEXLTVDOCS-IRLDBZIGSA-N
XLogP6.22
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.68
LogP ≤ 56.22
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-cyclohexyloxy-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-cyclohexyloxy-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-cyclohexyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 90283486) 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-cyclohexyloxy-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-cyclohexyloxy-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-cyclohexyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OC3CCCCC3)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-cyclohexyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is IKDWBEXLTVDOCS-IRLDBZIGSA-N. The full InChI is InChI=1S/C33H34F3N7O3/c34-33(35,36)21-12-13-38-26(17-21)40-32(45)19-7-10-24(25(16-19)46-23-4-2-1-3-5-23)28-29-30(37)39-14-15-42(29)31(41-28)20-6-8-22-9-11-27(44)43(22)18-20/h7,10,12-17,20,22-23H,1-6,8-9,11,18H2,(H2,37,39)(H,38,40,45)/t20-,22+/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-cyclohexyloxy-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-cyclohexyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 633.68 g/mol, XLogP of 6.22, 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-cyclohexyloxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 90283486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).