methyl N-[5-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate

C22H16ClF3N6O4 — CID 10118849

IUPACmethyl N-[5-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
SMILESCOC(=O)Nc1nc2nc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3)ccc2[nH]1
InChIInChI=1S/C22H16ClF3N6O4/c1-35-21(34)32-19-28-15-8-9-17(30-18(15)31-19)36-13-5-3-12(4-6-13)27-20(33)29-16-10-11(22(24,25)26)2-7-14(16)23/h2-10H,1H3,(H2,27,29,33)(H2,28,30,31,32,34)
InChIKeyQTQUKFBXYZADCJ-UHFFFAOYSA-N
MW520.86 g/mol
LogP6.24
Rot. Bonds5

About methyl N-[5-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate

methyl N-[5-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate (PubChem CID 10118849) has the molecular formula C22H16ClF3N6O4 and a molecular weight of 520.86 g/mol. Its IUPAC name is methyl N-[5-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
PubChem CID10118849
Molecular FormulaC22H16ClF3N6O4
Molecular Weight520.86 g/mol
Exact Mass520.09
IUPAC Namemethyl N-[5-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
SMILESCOC(=O)Nc1nc2nc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3)ccc2[nH]1
InChIInChI=1S/C22H16ClF3N6O4/c1-35-21(34)32-19-28-15-8-9-17(30-18(15)31-19)36-13-5-3-12(4-6-13)27-20(33)29-16-10-11(22(24,25)26)2-7-14(16)23/h2-10H,1H3,(H2,27,29,33)(H2,28,30,31,32,34)
InChIKeyQTQUKFBXYZADCJ-UHFFFAOYSA-N
XLogP6.24
TPSA130.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.86
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate?
The IUPAC name of methyl N-[5-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate (CID 10118849) is methyl N-[5-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate.
What is the SMILES notation for methyl N-[5-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate?
The canonical SMILES for methyl N-[5-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate is COC(=O)Nc1nc2nc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3)ccc2[nH]1.
What is the InChIKey of methyl N-[5-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate?
The InChIKey is QTQUKFBXYZADCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N6O4/c1-35-21(34)32-19-28-15-8-9-17(30-18(15)31-19)36-13-5-3-12(4-6-13)27-20(33)29-16-10-11(22(24,25)26)2-7-14(16)23/h2-10H,1H3,(H2,27,29,33)(H2,28,30,31,32,34).
What are the key properties of methyl N-[5-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate?
methyl N-[5-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate has a molecular weight of 520.86 g/mol, XLogP of 6.24, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate is sourced from PubChem (CID 10118849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).