tert-butyl N-[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate

C39H42Br2F4IN7O5 — CID 157132904

IUPACtert-butyl N-[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC(F)F)c1cc(Br)cn2c(I)cnc12.Cc1cc(-c2cnc3c(N(CC(F)F)C(=O)OC(C)(C)C)cc(Br)cn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C25H27BrF2N4O3.C14H15BrF2IN3O2/c1-14-9-15(5-8-18(14)23(33)30-17-6-7-17)20-11-29-22-19(10-16(26)12-31(20)22)32(13-21(27)28)24(34)35-25(2,3)4;1-14(2,3)23-13(22)20(7-10(16)17)9-4-8(15)6-21-11(18)5-19-12(9)21/h5,8-12,17,21H,6-7,13H2,1-4H3,(H,30,33);4-6,10H,7H2,1-3H3
InChIKeyAJGYMECSTSNQFP-UHFFFAOYSA-N
MW1051.51 g/mol
LogP10.68
Rot. Bonds9

About tert-butyl N-[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate

tert-butyl N-[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate (PubChem CID 157132904) has the molecular formula C39H42Br2F4IN7O5 and a molecular weight of 1051.51 g/mol. Its IUPAC name is tert-butyl N-[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate
PubChem CID157132904
Molecular FormulaC39H42Br2F4IN7O5
Molecular Weight1051.51 g/mol
Exact Mass1049.06
IUPAC Nametert-butyl N-[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC(F)F)c1cc(Br)cn2c(I)cnc12.Cc1cc(-c2cnc3c(N(CC(F)F)C(=O)OC(C)(C)C)cc(Br)cn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C25H27BrF2N4O3.C14H15BrF2IN3O2/c1-14-9-15(5-8-18(14)23(33)30-17-6-7-17)20-11-29-22-19(10-16(26)12-31(20)22)32(13-21(27)28)24(34)35-25(2,3)4;1-14(2,3)23-13(22)20(7-10(16)17)9-4-8(15)6-21-11(18)5-19-12(9)21/h5,8-12,17,21H,6-7,13H2,1-4H3,(H,30,33);4-6,10H,7H2,1-3H3
InChIKeyAJGYMECSTSNQFP-UHFFFAOYSA-N
XLogP10.68
TPSA122.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.51
LogP ≤ 510.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate with MolForge

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Related Compounds

Tert-butyl [3-({3-[4-(cyclopropylcarbamoyl)phenyl]-6-(pyridin-4-yl)imidazo[1,2-a]pyrazin-8-yl}amino)propyl]carbamate
CID 57407263
US11078204, Ex. No. 41
CID 146600205
4-[8-acetamido-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-N-cyclopropylbenzamide
CID 49791482
US11078204, Ex. No. 44
CID 146544807
tert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]carbamate
CID 24825842
4-methyl-3-[2-[8-(methylcarbamoylamino)imidazo[1,2-a]pyridin-3-yl]ethynyl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 24827069
tert-butyl N-[3-[2-[5-[[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]imidazo[1,2-a]pyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 46837267
N-cyclopropyl-2-methyl-4-[6-pyrimidin-5-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 57382736
4-[6-(anilinomethyl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyrazin-3-yl]-N-cyclopropyl-2-methylbenzamide
CID 57383130
4-methyl-N-(1-methylpyrrol-2-yl)-3-[3-[4-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-a]pyridin-7-yl]benzamide
CID 59261366
N-cyclopropyl-2-methyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide
CID 66551039
N,2-dimethyl-4-[6-pyridin-4-yl-8-(3,3,3-trifluoropropylamino)imidazo[1,2-a]pyridin-3-yl]benzamide
CID 66554950

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate?
The IUPAC name of tert-butyl N-[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate (CID 157132904) is tert-butyl N-[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate is CC(C)(C)OC(=O)N(CC(F)F)c1cc(Br)cn2c(I)cnc12.Cc1cc(-c2cnc3c(N(CC(F)F)C(=O)OC(C)(C)C)cc(Br)cn23)ccc1C(=O)NC1CC1.
What is the InChIKey of tert-butyl N-[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate?
The InChIKey is AJGYMECSTSNQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrF2N4O3.C14H15BrF2IN3O2/c1-14-9-15(5-8-18(14)23(33)30-17-6-7-17)20-11-29-22-19(10-16(26)12-31(20)22)32(13-21(27)28)24(34)35-25(2,3)4;1-14(2,3)23-13(22)20(7-10(16)17)9-4-8(15)6-21-11(18)5-19-12(9)21/h5,8-12,17,21H,6-7,13H2,1-4H3,(H,30,33);4-6,10H,7H2,1-3H3.
What are the key properties of tert-butyl N-[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate?
tert-butyl N-[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate has a molecular weight of 1051.51 g/mol, XLogP of 10.68, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-bromo-3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]imidazo[1,2-a]pyridin-8-yl]-N-(2,2-difluoroethyl)carbamate;tert-butyl N-(6-bromo-3-iodoimidazo[1,2-a]pyridin-8-yl)-N-(2,2-difluoroethyl)carbamate is sourced from PubChem (CID 157132904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).