2-bromo-1-phenylethanone;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carbonitrile;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboximidamide;1-[(4,4-difluoropiperidin-1-yl)methyl]-3-(5-phenyl-1H-imidazol-2-yl)imidazo[1,5-a]pyridine;ethyl 1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxylate

C88H94BrF10N21O4 — CID 157152325

IUPAC2-bromo-1-phenylethanone;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carbonitrile;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboximidamide;1-[(4,4-difluoropiperidin-1-yl)methyl]-3-(5-phenyl-1H-imidazol-2-yl)imidazo[1,5-a]pyridine;ethyl 1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1nc(CN2CCC(F)(F)CC2)c2ccccn12.FC1(F)CCN(Cc2nc(-c3ncc(-c4ccccc4)[nH]3)n3ccccc23)CC1.N#Cc1nc(CN2CCC(F)(F)CC2)c2ccccn12.NC(=O)c1nc(CN2CCC(F)(F)CC2)c2ccccn12.O=C(CBr)c1ccccc1.[H]/N=C(\N)c1nc(CN2CCC(F)(F)CC2)c2ccccn12
InChIInChI=1S/C22H21F2N5.C16H19F2N3O2.C14H17F2N5.C14H16F2N4O.C14H14F2N4.C8H7BrO/c23-22(24)9-12-28(13-10-22)15-18-19-8-4-5-11-29(19)21(27-18)20-25-14-17(26-20)16-6-2-1-3-7-16;1-2-23-15(22)14-19-12(13-5-3-4-8-21(13)14)11-20-9-6-16(17,18)7-10-20;15-14(16)4-7-20(8-5-14)9-10-11-3-1-2-6-21(11)13(19-10)12(17)18;15-14(16)4-7-19(8-5-14)9-10-11-3-1-2-6-20(11)13(18-10)12(17)21;15-14(16)4-7-19(8-5-14)10-11-12-3-1-2-6-20(12)13(9-17)18-11;9-6-8(10)7-4-2-1-3-5-7/h1-8,11,14H,9-10,12-13,15H2,(H,25,26);3-5,8H,2,6-7,9-11H2,1H3;1-3,6H,4-5,7-9H2,(H3,17,18);1-3,6H,4-5,7-9H2,(H2,17,21);1-3,6H,4-5,7-8,10H2;1-5H,6H2
InChIKeyALKBXHFYRRTCMM-UHFFFAOYSA-N
MW1779.75 g/mol
LogP15.58
Rot. Bonds18

About 2-bromo-1-phenylethanone;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carbonitrile;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboximidamide;1-[(4,4-difluoropiperidin-1-yl)methyl]-3-(5-phenyl-1H-imidazol-2-yl)imidazo[1,5-a]pyridine;ethyl 1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxylate

2-bromo-1-phenylethanone;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carbonitrile;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboximidamide;1-[(4,4-difluoropiperidin-1-yl)methyl]-3-(5-phenyl-1H-imidazol-2-yl)imidazo[1,5-a]pyridine;ethyl 1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxylate (PubChem CID 157152325) has the molecular formula C88H94BrF10N21O4 and a molecular weight of 1779.75 g/mol. Its IUPAC name is 2-bromo-1-phenylethanone;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carbonitrile;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboximidamide;1-[(4,4-difluoropiperidin-1-yl)methyl]-3-(5-phenyl-1H-imidazol-2-yl)imidazo[1,5-a]pyridine;ethyl 1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxylate.

Molecular Properties

Compound Name2-bromo-1-phenylethanone;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carbonitrile;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboximidamide;1-[(4,4-difluoropiperidin-1-yl)methyl]-3-(5-phenyl-1H-imidazol-2-yl)imidazo[1,5-a]pyridine;ethyl 1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxylate
PubChem CID157152325
Molecular FormulaC88H94BrF10N21O4
Molecular Weight1779.75 g/mol
Exact Mass1777.68
IUPAC Name2-bromo-1-phenylethanone;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carbonitrile;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboximidamide;1-[(4,4-difluoropiperidin-1-yl)methyl]-3-(5-phenyl-1H-imidazol-2-yl)imidazo[1,5-a]pyridine;ethyl 1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1nc(CN2CCC(F)(F)CC2)c2ccccn12.FC1(F)CCN(Cc2nc(-c3ncc(-c4ccccc4)[nH]3)n3ccccc23)CC1.N#Cc1nc(CN2CCC(F)(F)CC2)c2ccccn12.NC(=O)c1nc(CN2CCC(F)(F)CC2)c2ccccn12.O=C(CBr)c1ccccc1.[H]/N=C(\N)c1nc(CN2CCC(F)(F)CC2)c2ccccn12
InChIInChI=1S/C22H21F2N5.C16H19F2N3O2.C14H17F2N5.C14H16F2N4O.C14H14F2N4.C8H7BrO/c23-22(24)9-12-28(13-10-22)15-18-19-8-4-5-11-29(19)21(27-18)20-25-14-17(26-20)16-6-2-1-3-7-16;1-2-23-15(22)14-19-12(13-5-3-4-8-21(13)14)11-20-9-6-16(17,18)7-10-20;15-14(16)4-7-20(8-5-14)9-10-11-3-1-2-6-21(11)13(19-10)12(17)18;15-14(16)4-7-19(8-5-14)9-10-11-3-1-2-6-20(11)13(18-10)12(17)21;15-14(16)4-7-19(8-5-14)10-11-12-3-1-2-6-20(12)13(9-17)18-11;9-6-8(10)7-4-2-1-3-5-7/h1-8,11,14H,9-10,12-13,15H2,(H,25,26);3-5,8H,2,6-7,9-11H2,1H3;1-3,6H,4-5,7-9H2,(H3,17,18);1-3,6H,4-5,7-9H2,(H2,17,21);1-3,6H,4-5,7-8,10H2;1-5H,6H2
InChIKeyALKBXHFYRRTCMM-UHFFFAOYSA-N
XLogP15.58
TPSA291.50 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms124
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001779.75
LogP ≤ 515.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-bromo-1-phenylethanone;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carbonitrile;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboximidamide;1-[(4,4-difluoropiperidin-1-yl)methyl]-3-(5-phenyl-1H-imidazol-2-yl)imidazo[1,5-a]pyridine;ethyl 1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-phenylethanone;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carbonitrile;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboximidamide;1-[(4,4-difluoropiperidin-1-yl)methyl]-3-(5-phenyl-1H-imidazol-2-yl)imidazo[1,5-a]pyridine;ethyl 1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxylate?
The IUPAC name of 2-bromo-1-phenylethanone;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carbonitrile;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboximidamide;1-[(4,4-difluoropiperidin-1-yl)methyl]-3-(5-phenyl-1H-imidazol-2-yl)imidazo[1,5-a]pyridine;ethyl 1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxylate (CID 157152325) is 2-bromo-1-phenylethanone;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carbonitrile;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboximidamide;1-[(4,4-difluoropiperidin-1-yl)methyl]-3-(5-phenyl-1H-imidazol-2-yl)imidazo[1,5-a]pyridine;ethyl 1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxylate.
What is the SMILES notation for 2-bromo-1-phenylethanone;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carbonitrile;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboximidamide;1-[(4,4-difluoropiperidin-1-yl)methyl]-3-(5-phenyl-1H-imidazol-2-yl)imidazo[1,5-a]pyridine;ethyl 1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxylate?
The canonical SMILES for 2-bromo-1-phenylethanone;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carbonitrile;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboximidamide;1-[(4,4-difluoropiperidin-1-yl)methyl]-3-(5-phenyl-1H-imidazol-2-yl)imidazo[1,5-a]pyridine;ethyl 1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxylate is CCOC(=O)c1nc(CN2CCC(F)(F)CC2)c2ccccn12.FC1(F)CCN(Cc2nc(-c3ncc(-c4ccccc4)[nH]3)n3ccccc23)CC1.N#Cc1nc(CN2CCC(F)(F)CC2)c2ccccn12.NC(=O)c1nc(CN2CCC(F)(F)CC2)c2ccccn12.O=C(CBr)c1ccccc1.[H]/N=C(\N)c1nc(CN2CCC(F)(F)CC2)c2ccccn12.
What is the InChIKey of 2-bromo-1-phenylethanone;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carbonitrile;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboximidamide;1-[(4,4-difluoropiperidin-1-yl)methyl]-3-(5-phenyl-1H-imidazol-2-yl)imidazo[1,5-a]pyridine;ethyl 1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxylate?
The InChIKey is ALKBXHFYRRTCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5.C16H19F2N3O2.C14H17F2N5.C14H16F2N4O.C14H14F2N4.C8H7BrO/c23-22(24)9-12-28(13-10-22)15-18-19-8-4-5-11-29(19)21(27-18)20-25-14-17(26-20)16-6-2-1-3-7-16;1-2-23-15(22)14-19-12(13-5-3-4-8-21(13)14)11-20-9-6-16(17,18)7-10-20;15-14(16)4-7-20(8-5-14)9-10-11-3-1-2-6-21(11)13(19-10)12(17)18;15-14(16)4-7-19(8-5-14)9-10-11-3-1-2-6-20(11)13(18-10)12(17)21;15-14(16)4-7-19(8-5-14)10-11-12-3-1-2-6-20(12)13(9-17)18-11;9-6-8(10)7-4-2-1-3-5-7/h1-8,11,14H,9-10,12-13,15H2,(H,25,26);3-5,8H,2,6-7,9-11H2,1H3;1-3,6H,4-5,7-9H2,(H3,17,18);1-3,6H,4-5,7-9H2,(H2,17,21);1-3,6H,4-5,7-8,10H2;1-5H,6H2.
What are the key properties of 2-bromo-1-phenylethanone;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carbonitrile;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboximidamide;1-[(4,4-difluoropiperidin-1-yl)methyl]-3-(5-phenyl-1H-imidazol-2-yl)imidazo[1,5-a]pyridine;ethyl 1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxylate?
2-bromo-1-phenylethanone;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carbonitrile;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboximidamide;1-[(4,4-difluoropiperidin-1-yl)methyl]-3-(5-phenyl-1H-imidazol-2-yl)imidazo[1,5-a]pyridine;ethyl 1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxylate has a molecular weight of 1779.75 g/mol, XLogP of 15.58, 18 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-phenylethanone;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carbonitrile;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxamide;1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboximidamide;1-[(4,4-difluoropiperidin-1-yl)methyl]-3-(5-phenyl-1H-imidazol-2-yl)imidazo[1,5-a]pyridine;ethyl 1-[(4,4-difluoropiperidin-1-yl)methyl]imidazo[1,5-a]pyridine-3-carboxylate is sourced from PubChem (CID 157152325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).