2-[3-(6-amino-1H-imidazo[4,5-b]pyridin-2-yl)-4-chlorophenyl]-1-(furan-2-yl)ethanone;deuterio(fluoro)methane;methane;propan-2-yl carbonochloridate;propan-2-yl N-[2-[2-chloro-5-[2-(furan-2-yl)-2-oxoethyl]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate;iodide

C46H46Cl3FIN8O8- — CID 159688990

IUPAC2-[3-(6-amino-1H-imidazo[4,5-b]pyridin-2-yl)-4-chlorophenyl]-1-(furan-2-yl)ethanone;deuterio(fluoro)methane;methane;propan-2-yl carbonochloridate;propan-2-yl N-[2-[2-chloro-5-[2-(furan-2-yl)-2-oxoethyl]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate;iodide
SMILESC.CC(C)OC(=O)Cl.CC(C)OC(=O)Nc1cnc2nc(-c3cc(CC(=O)c4ccco4)ccc3Cl)[nH]c2c1.Nc1cnc2nc(-c3cc(CC(=O)c4ccco4)ccc3Cl)[nH]c2c1.[2H]CF.[I-]
InChIInChI=1S/C22H19ClN4O4.C18H13ClN4O2.C4H7ClO2.CH3F.CH4.HI/c1-12(2)31-22(29)25-14-10-17-21(24-11-14)27-20(26-17)15-8-13(5-6-16(15)23)9-18(28)19-4-3-7-30-19;19-13-4-3-10(7-15(24)16-2-1-5-25-16)6-12(13)17-22-14-8-11(20)9-21-18(14)23-17;1-3(2)7-4(5)6;1-2;;/h3-8,10-12H,9H2,1-2H3,(H,25,29)(H,24,26,27);1-6,8-9H,7,20H2,(H,21,22,23);3H,1-2H3;1H3;1H4;1H/p-1/i;;;1D;;
InChIKeyBTCISNOWIBETLT-DLWAKCFRSA-M
MW1092.19 g/mol
LogP9.13
Rot. Bonds11

About 2-[3-(6-amino-1H-imidazo[4,5-b]pyridin-2-yl)-4-chlorophenyl]-1-(furan-2-yl)ethanone;deuterio(fluoro)methane;methane;propan-2-yl carbonochloridate;propan-2-yl N-[2-[2-chloro-5-[2-(furan-2-yl)-2-oxoethyl]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate;iodide

2-[3-(6-amino-1H-imidazo[4,5-b]pyridin-2-yl)-4-chlorophenyl]-1-(furan-2-yl)ethanone;deuterio(fluoro)methane;methane;propan-2-yl carbonochloridate;propan-2-yl N-[2-[2-chloro-5-[2-(furan-2-yl)-2-oxoethyl]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate;iodide (PubChem CID 159688990) has the molecular formula C46H46Cl3FIN8O8- and a molecular weight of 1092.19 g/mol. Its IUPAC name is 2-[3-(6-amino-1H-imidazo[4,5-b]pyridin-2-yl)-4-chlorophenyl]-1-(furan-2-yl)ethanone;deuterio(fluoro)methane;methane;propan-2-yl carbonochloridate;propan-2-yl N-[2-[2-chloro-5-[2-(furan-2-yl)-2-oxoethyl]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate;iodide.

Molecular Properties

Compound Name2-[3-(6-amino-1H-imidazo[4,5-b]pyridin-2-yl)-4-chlorophenyl]-1-(furan-2-yl)ethanone;deuterio(fluoro)methane;methane;propan-2-yl carbonochloridate;propan-2-yl N-[2-[2-chloro-5-[2-(furan-2-yl)-2-oxoethyl]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate;iodide
PubChem CID159688990
Molecular FormulaC46H46Cl3FIN8O8-
Molecular Weight1092.19 g/mol
Exact Mass1090.16
IUPAC Name2-[3-(6-amino-1H-imidazo[4,5-b]pyridin-2-yl)-4-chlorophenyl]-1-(furan-2-yl)ethanone;deuterio(fluoro)methane;methane;propan-2-yl carbonochloridate;propan-2-yl N-[2-[2-chloro-5-[2-(furan-2-yl)-2-oxoethyl]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate;iodide
SMILESC.CC(C)OC(=O)Cl.CC(C)OC(=O)Nc1cnc2nc(-c3cc(CC(=O)c4ccco4)ccc3Cl)[nH]c2c1.Nc1cnc2nc(-c3cc(CC(=O)c4ccco4)ccc3Cl)[nH]c2c1.[2H]CF.[I-]
InChIInChI=1S/C22H19ClN4O4.C18H13ClN4O2.C4H7ClO2.CH3F.CH4.HI/c1-12(2)31-22(29)25-14-10-17-21(24-11-14)27-20(26-17)15-8-13(5-6-16(15)23)9-18(28)19-4-3-7-30-19;19-13-4-3-10(7-15(24)16-2-1-5-25-16)6-12(13)17-22-14-8-11(20)9-21-18(14)23-17;1-3(2)7-4(5)6;1-2;;/h3-8,10-12H,9H2,1-2H3,(H,25,29)(H,24,26,27);1-6,8-9H,7,20H2,(H,21,22,23);3H,1-2H3;1H3;1H4;1H/p-1/i;;;1D;;
InChIKeyBTCISNOWIBETLT-DLWAKCFRSA-M
XLogP9.13
TPSA234.21 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.19
LogP ≤ 59.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-amino-1H-imidazo[4,5-b]pyridin-2-yl)-4-chlorophenyl]-1-(furan-2-yl)ethanone;deuterio(fluoro)methane;methane;propan-2-yl carbonochloridate;propan-2-yl N-[2-[2-chloro-5-[2-(furan-2-yl)-2-oxoethyl]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate;iodide?
The IUPAC name of 2-[3-(6-amino-1H-imidazo[4,5-b]pyridin-2-yl)-4-chlorophenyl]-1-(furan-2-yl)ethanone;deuterio(fluoro)methane;methane;propan-2-yl carbonochloridate;propan-2-yl N-[2-[2-chloro-5-[2-(furan-2-yl)-2-oxoethyl]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate;iodide (CID 159688990) is 2-[3-(6-amino-1H-imidazo[4,5-b]pyridin-2-yl)-4-chlorophenyl]-1-(furan-2-yl)ethanone;deuterio(fluoro)methane;methane;propan-2-yl carbonochloridate;propan-2-yl N-[2-[2-chloro-5-[2-(furan-2-yl)-2-oxoethyl]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate;iodide.
What is the SMILES notation for 2-[3-(6-amino-1H-imidazo[4,5-b]pyridin-2-yl)-4-chlorophenyl]-1-(furan-2-yl)ethanone;deuterio(fluoro)methane;methane;propan-2-yl carbonochloridate;propan-2-yl N-[2-[2-chloro-5-[2-(furan-2-yl)-2-oxoethyl]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate;iodide?
The canonical SMILES for 2-[3-(6-amino-1H-imidazo[4,5-b]pyridin-2-yl)-4-chlorophenyl]-1-(furan-2-yl)ethanone;deuterio(fluoro)methane;methane;propan-2-yl carbonochloridate;propan-2-yl N-[2-[2-chloro-5-[2-(furan-2-yl)-2-oxoethyl]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate;iodide is C.CC(C)OC(=O)Cl.CC(C)OC(=O)Nc1cnc2nc(-c3cc(CC(=O)c4ccco4)ccc3Cl)[nH]c2c1.Nc1cnc2nc(-c3cc(CC(=O)c4ccco4)ccc3Cl)[nH]c2c1.[2H]CF.[I-].
What is the InChIKey of 2-[3-(6-amino-1H-imidazo[4,5-b]pyridin-2-yl)-4-chlorophenyl]-1-(furan-2-yl)ethanone;deuterio(fluoro)methane;methane;propan-2-yl carbonochloridate;propan-2-yl N-[2-[2-chloro-5-[2-(furan-2-yl)-2-oxoethyl]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate;iodide?
The InChIKey is BTCISNOWIBETLT-DLWAKCFRSA-M. The full InChI is InChI=1S/C22H19ClN4O4.C18H13ClN4O2.C4H7ClO2.CH3F.CH4.HI/c1-12(2)31-22(29)25-14-10-17-21(24-11-14)27-20(26-17)15-8-13(5-6-16(15)23)9-18(28)19-4-3-7-30-19;19-13-4-3-10(7-15(24)16-2-1-5-25-16)6-12(13)17-22-14-8-11(20)9-21-18(14)23-17;1-3(2)7-4(5)6;1-2;;/h3-8,10-12H,9H2,1-2H3,(H,25,29)(H,24,26,27);1-6,8-9H,7,20H2,(H,21,22,23);3H,1-2H3;1H3;1H4;1H/p-1/i;;;1D;;.
What are the key properties of 2-[3-(6-amino-1H-imidazo[4,5-b]pyridin-2-yl)-4-chlorophenyl]-1-(furan-2-yl)ethanone;deuterio(fluoro)methane;methane;propan-2-yl carbonochloridate;propan-2-yl N-[2-[2-chloro-5-[2-(furan-2-yl)-2-oxoethyl]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate;iodide?
2-[3-(6-amino-1H-imidazo[4,5-b]pyridin-2-yl)-4-chlorophenyl]-1-(furan-2-yl)ethanone;deuterio(fluoro)methane;methane;propan-2-yl carbonochloridate;propan-2-yl N-[2-[2-chloro-5-[2-(furan-2-yl)-2-oxoethyl]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate;iodide has a molecular weight of 1092.19 g/mol, XLogP of 9.13, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-amino-1H-imidazo[4,5-b]pyridin-2-yl)-4-chlorophenyl]-1-(furan-2-yl)ethanone;deuterio(fluoro)methane;methane;propan-2-yl carbonochloridate;propan-2-yl N-[2-[2-chloro-5-[2-(furan-2-yl)-2-oxoethyl]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate;iodide is sourced from PubChem (CID 159688990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).