3-[5-[[4-chloro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]furan-2-yl]-N-[4-fluoro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazol-3-ium-5-carboxamide

C47H32ClFN9O4+ — CID 123576926

IUPAC3-[5-[[4-chloro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]furan-2-yl]-N-[4-fluoro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazol-3-ium-5-carboxamide
SMILESCc1oc(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ccccc5)cc4[nH]3)c2)c(C)[n+]1-c1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4ncc(-c5ccccc5)cc4[nH]3)c2)o1
InChIInChI=1S/C47H31ClFN9O4/c1-25-41(47(60)53-32-14-16-36(49)34(22-32)43-55-38-20-30(24-51-45(38)57-43)28-11-7-4-8-12-28)61-26(2)58(25)40-18-17-39(62-40)46(59)52-31-13-15-35(48)33(21-31)42-54-37-19-29(23-50-44(37)56-42)27-9-5-3-6-10-27/h3-24H,1-2H3,(H3-,50,51,52,53,54,55,56,57,59,60)/p+1
InChIKeyYDBHINQWDHLXRV-UHFFFAOYSA-O
MW841.28 g/mol
LogP10.27
Rot. Bonds9

About 3-[5-[[4-chloro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]furan-2-yl]-N-[4-fluoro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazol-3-ium-5-carboxamide

3-[5-[[4-chloro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]furan-2-yl]-N-[4-fluoro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazol-3-ium-5-carboxamide (PubChem CID 123576926) has the molecular formula C47H32ClFN9O4+ and a molecular weight of 841.28 g/mol. Its IUPAC name is 3-[5-[[4-chloro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]furan-2-yl]-N-[4-fluoro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazol-3-ium-5-carboxamide.

Molecular Properties

Compound Name3-[5-[[4-chloro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]furan-2-yl]-N-[4-fluoro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazol-3-ium-5-carboxamide
PubChem CID123576926
Molecular FormulaC47H32ClFN9O4+
Molecular Weight841.28 g/mol
Exact Mass840.22
IUPAC Name3-[5-[[4-chloro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]furan-2-yl]-N-[4-fluoro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazol-3-ium-5-carboxamide
SMILESCc1oc(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ccccc5)cc4[nH]3)c2)c(C)[n+]1-c1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4ncc(-c5ccccc5)cc4[nH]3)c2)o1
InChIInChI=1S/C47H31ClFN9O4/c1-25-41(47(60)53-32-14-16-36(49)34(22-32)43-55-38-20-30(24-51-45(38)57-43)28-11-7-4-8-12-28)61-26(2)58(25)40-18-17-39(62-40)46(59)52-31-13-15-35(48)33(21-31)42-54-37-19-29(23-50-44(37)56-42)27-9-5-3-6-10-27/h3-24H,1-2H3,(H3-,50,51,52,53,54,55,56,57,59,60)/p+1
InChIKeyYDBHINQWDHLXRV-UHFFFAOYSA-O
XLogP10.27
TPSA171.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.28
LogP ≤ 510.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[5-[[4-chloro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]furan-2-yl]-N-[4-fluoro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazol-3-ium-5-carboxamide with MolForge

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Related Compounds

(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidine-2-carboxamide
CID 59450013
isopropyl(2-(2-chloro-5-(5-fluorofuran-2-carboxamido)phenyl)-1H-imidazo[4,5-b]pyridin-6-yl)carbamate
CID 85471525
N-[4-chloro-3-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-5-fluorofuran-2-carboxamide
CID 85471839
N-[4-chloro-3-[6-(cyclopropanecarbonylamino)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-5-fluorofuran-2-carboxamide
CID 85471924
N-[4-chloro-3-[6-(4-morpholin-4-ylbutanoylamino)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-5-fluorofuran-2-carboxamide
CID 85472053
tert-butyl N-[3-[[2-[2-chloro-5-[(5-fluorofuran-2-carbonyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate
CID 85472055
N-[3-[6-(3-aminopropylamino)-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]-5-fluorofuran-2-carboxamide
CID 85472187
N-[4-chloro-3-[6-(3-morpholin-4-ylpropanoylamino)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]-5-fluorofuran-2-carboxamide
CID 85472190
N-[3-[6-(3-aminopropanoylamino)-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]-5-fluorofuran-2-carboxamide
CID 85472191
N-[4-chloro-3-(6-formamido-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-5-fluorofuran-2-carboxamide
CID 85472459
N-[4-chloro-3-[6-(2-fluoro-4-pyridinyl)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide
CID 85472996
N-[4-chloro-3-[6-[2-fluoro-6-(2-methoxyethoxy)-3-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide
CID 85473113

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-chloro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]furan-2-yl]-N-[4-fluoro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazol-3-ium-5-carboxamide?
The IUPAC name of 3-[5-[[4-chloro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]furan-2-yl]-N-[4-fluoro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazol-3-ium-5-carboxamide (CID 123576926) is 3-[5-[[4-chloro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]furan-2-yl]-N-[4-fluoro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazol-3-ium-5-carboxamide.
What is the SMILES notation for 3-[5-[[4-chloro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]furan-2-yl]-N-[4-fluoro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazol-3-ium-5-carboxamide?
The canonical SMILES for 3-[5-[[4-chloro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]furan-2-yl]-N-[4-fluoro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazol-3-ium-5-carboxamide is Cc1oc(C(=O)Nc2ccc(F)c(-c3nc4ncc(-c5ccccc5)cc4[nH]3)c2)c(C)[n+]1-c1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4ncc(-c5ccccc5)cc4[nH]3)c2)o1.
What is the InChIKey of 3-[5-[[4-chloro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]furan-2-yl]-N-[4-fluoro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazol-3-ium-5-carboxamide?
The InChIKey is YDBHINQWDHLXRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H31ClFN9O4/c1-25-41(47(60)53-32-14-16-36(49)34(22-32)43-55-38-20-30(24-51-45(38)57-43)28-11-7-4-8-12-28)61-26(2)58(25)40-18-17-39(62-40)46(59)52-31-13-15-35(48)33(21-31)42-54-37-19-29(23-50-44(37)56-42)27-9-5-3-6-10-27/h3-24H,1-2H3,(H3-,50,51,52,53,54,55,56,57,59,60)/p+1.
What are the key properties of 3-[5-[[4-chloro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]furan-2-yl]-N-[4-fluoro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazol-3-ium-5-carboxamide?
3-[5-[[4-chloro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]furan-2-yl]-N-[4-fluoro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazol-3-ium-5-carboxamide has a molecular weight of 841.28 g/mol, XLogP of 10.27, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-chloro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]furan-2-yl]-N-[4-fluoro-3-(6-phenyl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-2,4-dimethyl-1,3-oxazol-3-ium-5-carboxamide is sourced from PubChem (CID 123576926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).