methane;methyl N-[5-[4-[(2,5-dichlorophenyl)carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;hydrochloride

C22H21Cl3N6O4 — CID 161063717

IUPACmethane;methyl N-[5-[4-[(2,5-dichlorophenyl)carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;hydrochloride
SMILESC.COC(=O)Nc1nc2nc(Oc3ccc(NC(=O)Nc4cc(Cl)ccc4Cl)cc3)ccc2[nH]1.Cl
InChIInChI=1S/C21H16Cl2N6O4.CH4.ClH/c1-32-21(31)29-19-25-15-8-9-17(27-18(15)28-19)33-13-5-3-12(4-6-13)24-20(30)26-16-10-11(22)2-7-14(16)23;;/h2-10H,1H3,(H2,24,26,30)(H2,25,27,28,29,31);1H4;1H
InChIKeyOJLVPSLFQVHJGN-UHFFFAOYSA-N
MW539.81 g/mol
LogP6.94
Rot. Bonds5

About methane;methyl N-[5-[4-[(2,5-dichlorophenyl)carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;hydrochloride

methane;methyl N-[5-[4-[(2,5-dichlorophenyl)carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;hydrochloride (PubChem CID 161063717) has the molecular formula C22H21Cl3N6O4 and a molecular weight of 539.81 g/mol. Its IUPAC name is methane;methyl N-[5-[4-[(2,5-dichlorophenyl)carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;hydrochloride.

Molecular Properties

Compound Namemethane;methyl N-[5-[4-[(2,5-dichlorophenyl)carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;hydrochloride
PubChem CID161063717
Molecular FormulaC22H21Cl3N6O4
Molecular Weight539.81 g/mol
Exact Mass538.07
IUPAC Namemethane;methyl N-[5-[4-[(2,5-dichlorophenyl)carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;hydrochloride
SMILESC.COC(=O)Nc1nc2nc(Oc3ccc(NC(=O)Nc4cc(Cl)ccc4Cl)cc3)ccc2[nH]1.Cl
InChIInChI=1S/C21H16Cl2N6O4.CH4.ClH/c1-32-21(31)29-19-25-15-8-9-17(27-18(15)28-19)33-13-5-3-12(4-6-13)24-20(30)26-16-10-11(22)2-7-14(16)23;;/h2-10H,1H3,(H2,24,26,30)(H2,25,27,28,29,31);1H4;1H
InChIKeyOJLVPSLFQVHJGN-UHFFFAOYSA-N
XLogP6.94
TPSA130.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.81
LogP ≤ 56.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methane;methyl N-[5-[4-[(2,5-dichlorophenyl)carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;hydrochloride?
The IUPAC name of methane;methyl N-[5-[4-[(2,5-dichlorophenyl)carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;hydrochloride (CID 161063717) is methane;methyl N-[5-[4-[(2,5-dichlorophenyl)carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;hydrochloride.
What is the SMILES notation for methane;methyl N-[5-[4-[(2,5-dichlorophenyl)carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;hydrochloride?
The canonical SMILES for methane;methyl N-[5-[4-[(2,5-dichlorophenyl)carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;hydrochloride is C.COC(=O)Nc1nc2nc(Oc3ccc(NC(=O)Nc4cc(Cl)ccc4Cl)cc3)ccc2[nH]1.Cl.
What is the InChIKey of methane;methyl N-[5-[4-[(2,5-dichlorophenyl)carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;hydrochloride?
The InChIKey is OJLVPSLFQVHJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N6O4.CH4.ClH/c1-32-21(31)29-19-25-15-8-9-17(27-18(15)28-19)33-13-5-3-12(4-6-13)24-20(30)26-16-10-11(22)2-7-14(16)23;;/h2-10H,1H3,(H2,24,26,30)(H2,25,27,28,29,31);1H4;1H.
What are the key properties of methane;methyl N-[5-[4-[(2,5-dichlorophenyl)carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;hydrochloride?
methane;methyl N-[5-[4-[(2,5-dichlorophenyl)carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;hydrochloride has a molecular weight of 539.81 g/mol, XLogP of 6.94, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl N-[5-[4-[(2,5-dichlorophenyl)carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 161063717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).