methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]imidazo[1,2-a]pyridin-2-yl]carbamate

C23H17F4N5O4 — CID 10117977

IUPACmethyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]imidazo[1,2-a]pyridin-2-yl]carbamate
SMILESCOC(=O)Nc1cn2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)ccc2n1
InChIInChI=1S/C23H17F4N5O4/c1-35-22(34)31-19-12-32-11-16(7-9-20(32)30-19)36-15-5-3-14(4-6-15)28-21(33)29-18-10-13(23(25,26)27)2-8-17(18)24/h2-12H,1H3,(H,31,34)(H2,28,29,33)
InChIKeyXXMJXRZJNGKMJK-UHFFFAOYSA-N
MW503.41 g/mol
LogP6.11
Rot. Bonds5

About methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]imidazo[1,2-a]pyridin-2-yl]carbamate

methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]imidazo[1,2-a]pyridin-2-yl]carbamate (PubChem CID 10117977) has the molecular formula C23H17F4N5O4 and a molecular weight of 503.41 g/mol. Its IUPAC name is methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]imidazo[1,2-a]pyridin-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]imidazo[1,2-a]pyridin-2-yl]carbamate
PubChem CID10117977
Molecular FormulaC23H17F4N5O4
Molecular Weight503.41 g/mol
Exact Mass503.12
IUPAC Namemethyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]imidazo[1,2-a]pyridin-2-yl]carbamate
SMILESCOC(=O)Nc1cn2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)ccc2n1
InChIInChI=1S/C23H17F4N5O4/c1-35-22(34)31-19-12-32-11-16(7-9-20(32)30-19)36-15-5-3-14(4-6-15)28-21(33)29-18-10-13(23(25,26)27)2-8-17(18)24/h2-12H,1H3,(H,31,34)(H2,28,29,33)
InChIKeyXXMJXRZJNGKMJK-UHFFFAOYSA-N
XLogP6.11
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.41
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]imidazo[1,2-a]pyridin-2-yl]carbamate?
The IUPAC name of methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]imidazo[1,2-a]pyridin-2-yl]carbamate (CID 10117977) is methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]imidazo[1,2-a]pyridin-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]imidazo[1,2-a]pyridin-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]imidazo[1,2-a]pyridin-2-yl]carbamate is COC(=O)Nc1cn2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)ccc2n1.
What is the InChIKey of methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]imidazo[1,2-a]pyridin-2-yl]carbamate?
The InChIKey is XXMJXRZJNGKMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N5O4/c1-35-22(34)31-19-12-32-11-16(7-9-20(32)30-19)36-15-5-3-14(4-6-15)28-21(33)29-18-10-13(23(25,26)27)2-8-17(18)24/h2-12H,1H3,(H,31,34)(H2,28,29,33).
What are the key properties of methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]imidazo[1,2-a]pyridin-2-yl]carbamate?
methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]imidazo[1,2-a]pyridin-2-yl]carbamate has a molecular weight of 503.41 g/mol, XLogP of 6.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]imidazo[1,2-a]pyridin-2-yl]carbamate is sourced from PubChem (CID 10117977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).