4-[4-[(5-carbamoyl-4-chloro-2-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

C21H17ClFN5O4 — CID 11503491

IUPAC4-[4-[(5-carbamoyl-4-chloro-2-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(N)=O)c(Cl)cc3F)cc2)ccn1
InChIInChI=1S/C21H17ClFN5O4/c1-25-20(30)18-8-13(6-7-26-18)32-12-4-2-11(3-5-12)27-21(31)28-17-9-14(19(24)29)15(22)10-16(17)23/h2-10H,1H3,(H2,24,29)(H,25,30)(H2,27,28,31)
InChIKeyCSFSGFDENXITTB-UHFFFAOYSA-N
MW457.85 g/mol
LogP3.77
Rot. Bonds6

About 4-[4-[(5-carbamoyl-4-chloro-2-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[(5-carbamoyl-4-chloro-2-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 11503491) has the molecular formula C21H17ClFN5O4 and a molecular weight of 457.85 g/mol. Its IUPAC name is 4-[4-[(5-carbamoyl-4-chloro-2-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[(5-carbamoyl-4-chloro-2-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID11503491
Molecular FormulaC21H17ClFN5O4
Molecular Weight457.85 g/mol
Exact Mass457.10
IUPAC Name4-[4-[(5-carbamoyl-4-chloro-2-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(N)=O)c(Cl)cc3F)cc2)ccn1
InChIInChI=1S/C21H17ClFN5O4/c1-25-20(30)18-8-13(6-7-26-18)32-12-4-2-11(3-5-12)27-21(31)28-17-9-14(19(24)29)15(22)10-16(17)23/h2-10H,1H3,(H2,24,29)(H,25,30)(H2,27,28,31)
InChIKeyCSFSGFDENXITTB-UHFFFAOYSA-N
XLogP3.77
TPSA135.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.85
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-carbamoyl-4-chloro-2-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[(5-carbamoyl-4-chloro-2-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide (CID 11503491) is 4-[4-[(5-carbamoyl-4-chloro-2-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[(5-carbamoyl-4-chloro-2-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[(5-carbamoyl-4-chloro-2-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(N)=O)c(Cl)cc3F)cc2)ccn1.
What is the InChIKey of 4-[4-[(5-carbamoyl-4-chloro-2-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is CSFSGFDENXITTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O4/c1-25-20(30)18-8-13(6-7-26-18)32-12-4-2-11(3-5-12)27-21(31)28-17-9-14(19(24)29)15(22)10-16(17)23/h2-10H,1H3,(H2,24,29)(H,25,30)(H2,27,28,31).
What are the key properties of 4-[4-[(5-carbamoyl-4-chloro-2-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[(5-carbamoyl-4-chloro-2-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 457.85 g/mol, XLogP of 3.77, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-carbamoyl-4-chloro-2-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 11503491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).