N-methyl-4-[[2-[(2,2,3,6-tetrafluoro-3H-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide

C23H18F4N4O4 — CID 59848979

IUPACN-methyl-4-[[2-[(2,2,3,6-tetrafluoro-3H-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(CNc2ccccc2C(=O)Nc2cc3c(cc2F)OC(F)C(F)(F)O3)ccn1
InChIInChI=1S/C23H18F4N4O4/c1-28-21(33)17-8-12(6-7-29-17)11-30-15-5-3-2-4-13(15)20(32)31-16-10-19-18(9-14(16)24)34-22(25)23(26,27)35-19/h2-10,22,30H,11H2,1H3,(H,28,33)(H,31,32)
InChIKeyDOSQNDWGFXRSTB-UHFFFAOYSA-N
MW490.41 g/mol
LogP4.10
Rot. Bonds6

About N-methyl-4-[[2-[(2,2,3,6-tetrafluoro-3H-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide

N-methyl-4-[[2-[(2,2,3,6-tetrafluoro-3H-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide (PubChem CID 59848979) has the molecular formula C23H18F4N4O4 and a molecular weight of 490.41 g/mol. Its IUPAC name is N-methyl-4-[[2-[(2,2,3,6-tetrafluoro-3H-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[[2-[(2,2,3,6-tetrafluoro-3H-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide
PubChem CID59848979
Molecular FormulaC23H18F4N4O4
Molecular Weight490.41 g/mol
Exact Mass490.13
IUPAC NameN-methyl-4-[[2-[(2,2,3,6-tetrafluoro-3H-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(CNc2ccccc2C(=O)Nc2cc3c(cc2F)OC(F)C(F)(F)O3)ccn1
InChIInChI=1S/C23H18F4N4O4/c1-28-21(33)17-8-12(6-7-29-17)11-30-15-5-3-2-4-13(15)20(32)31-16-10-19-18(9-14(16)24)34-22(25)23(26,27)35-19/h2-10,22,30H,11H2,1H3,(H,28,33)(H,31,32)
InChIKeyDOSQNDWGFXRSTB-UHFFFAOYSA-N
XLogP4.10
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[2-[(2,2,3,6-tetrafluoro-3H-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide?
The IUPAC name of N-methyl-4-[[2-[(2,2,3,6-tetrafluoro-3H-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide (CID 59848979) is N-methyl-4-[[2-[(2,2,3,6-tetrafluoro-3H-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[[2-[(2,2,3,6-tetrafluoro-3H-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-4-[[2-[(2,2,3,6-tetrafluoro-3H-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide is CNC(=O)c1cc(CNc2ccccc2C(=O)Nc2cc3c(cc2F)OC(F)C(F)(F)O3)ccn1.
What is the InChIKey of N-methyl-4-[[2-[(2,2,3,6-tetrafluoro-3H-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide?
The InChIKey is DOSQNDWGFXRSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O4/c1-28-21(33)17-8-12(6-7-29-17)11-30-15-5-3-2-4-13(15)20(32)31-16-10-19-18(9-14(16)24)34-22(25)23(26,27)35-19/h2-10,22,30H,11H2,1H3,(H,28,33)(H,31,32).
What are the key properties of N-methyl-4-[[2-[(2,2,3,6-tetrafluoro-3H-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide?
N-methyl-4-[[2-[(2,2,3,6-tetrafluoro-3H-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide has a molecular weight of 490.41 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[2-[(2,2,3,6-tetrafluoro-3H-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 59848979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).