N-(1,3-benzodioxol-5-yl)-4-(3-chloro-4-fluoroanilino)pyridine-2-carboxamide

C19H13ClFN3O3 — CID 109221331

IUPACN-(1,3-benzodioxol-5-yl)-4-(3-chloro-4-fluoroanilino)pyridine-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cc(Nc2ccc(F)c(Cl)c2)ccn1
InChIInChI=1S/C19H13ClFN3O3/c20-14-7-11(1-3-15(14)21)23-13-5-6-22-16(8-13)19(25)24-12-2-4-17-18(9-12)27-10-26-17/h1-9H,10H2,(H,22,23)(H,24,25)
InChIKeyDGAPVZYTWIJABR-UHFFFAOYSA-N
MW385.78 g/mol
LogP4.60
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-4-(3-chloro-4-fluoroanilino)pyridine-2-carboxamide

N-(1,3-benzodioxol-5-yl)-4-(3-chloro-4-fluoroanilino)pyridine-2-carboxamide (PubChem CID 109221331) has the molecular formula C19H13ClFN3O3 and a molecular weight of 385.78 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-(3-chloro-4-fluoroanilino)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-(3-chloro-4-fluoroanilino)pyridine-2-carboxamide
PubChem CID109221331
Molecular FormulaC19H13ClFN3O3
Molecular Weight385.78 g/mol
Exact Mass385.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-(3-chloro-4-fluoroanilino)pyridine-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)c1cc(Nc2ccc(F)c(Cl)c2)ccn1
InChIInChI=1S/C19H13ClFN3O3/c20-14-7-11(1-3-15(14)21)23-13-5-6-22-16(8-13)19(25)24-12-2-4-17-18(9-12)27-10-26-17/h1-9H,10H2,(H,22,23)(H,24,25)
InChIKeyDGAPVZYTWIJABR-UHFFFAOYSA-N
XLogP4.60
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.78
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(3-chloro-4-fluoroanilino)pyridine-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(3-chloro-4-fluoroanilino)pyridine-2-carboxamide (CID 109221331) is N-(1,3-benzodioxol-5-yl)-4-(3-chloro-4-fluoroanilino)pyridine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-(3-chloro-4-fluoroanilino)pyridine-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-(3-chloro-4-fluoroanilino)pyridine-2-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1cc(Nc2ccc(F)c(Cl)c2)ccn1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-(3-chloro-4-fluoroanilino)pyridine-2-carboxamide?
The InChIKey is DGAPVZYTWIJABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3O3/c20-14-7-11(1-3-15(14)21)23-13-5-6-22-16(8-13)19(25)24-12-2-4-17-18(9-12)27-10-26-17/h1-9H,10H2,(H,22,23)(H,24,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-(3-chloro-4-fluoroanilino)pyridine-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-4-(3-chloro-4-fluoroanilino)pyridine-2-carboxamide has a molecular weight of 385.78 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-(3-chloro-4-fluoroanilino)pyridine-2-carboxamide is sourced from PubChem (CID 109221331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).