2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-fluorophenyl)pyridine-4-carboxamide

C20H15ClFN3O3 — CID 109171471

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-fluorophenyl)pyridine-4-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccnc(NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H15ClFN3O3/c21-15-9-14(2-3-16(15)22)25-20(26)13-5-6-23-19(8-13)24-10-12-1-4-17-18(7-12)28-11-27-17/h1-9H,10-11H2,(H,23,24)(H,25,26)
InChIKeyOGGFAVOFXBJZDP-UHFFFAOYSA-N
MW399.81 g/mol
LogP4.47
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-fluorophenyl)pyridine-4-carboxamide

2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-fluorophenyl)pyridine-4-carboxamide (PubChem CID 109171471) has the molecular formula C20H15ClFN3O3 and a molecular weight of 399.81 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-fluorophenyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-fluorophenyl)pyridine-4-carboxamide
PubChem CID109171471
Molecular FormulaC20H15ClFN3O3
Molecular Weight399.81 g/mol
Exact Mass399.08
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-fluorophenyl)pyridine-4-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccnc(NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H15ClFN3O3/c21-15-9-14(2-3-16(15)22)25-20(26)13-5-6-23-19(8-13)24-10-12-1-4-17-18(7-12)28-11-27-17/h1-9H,10-11H2,(H,23,24)(H,25,26)
InChIKeyOGGFAVOFXBJZDP-UHFFFAOYSA-N
XLogP4.47
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyridine-4-carboxamide
CID 109171482
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3,4-dimethylphenyl)pyridine-4-carboxamide
CID 109171451
2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-cyanophenyl)pyridine-4-carboxamide
CID 109171488
2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-methoxyphenyl)pyridine-4-carboxamide
CID 109171474
N-(3,4-dichlorophenyl)-2-[(4-fluorophenyl)methylamino]pyridine-4-carboxamide
CID 109170705
N-(3-chloro-4-fluorophenyl)-2-(ethylamino)pyridine-4-carboxamide
CID 62166984
2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)pyridine-4-carboxamide
CID 109171426
N-(3-chloro-4-fluorophenyl)-2-[(2-methylphenyl)methylamino]pyridine-4-carboxamide
CID 109169709
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-fluorophenyl)methylamino]pyridine-4-carboxamide
CID 109170529
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylamino]pyridine-4-carboxamide
CID 109170790
6-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-methylphenyl)pyridine-3-carboxamide
CID 109157436
5-(1,3-benzodioxol-5-ylmethylamino)-N-(3,4-difluorophenyl)pyridine-2-carboxamide
CID 109190697

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-fluorophenyl)pyridine-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-fluorophenyl)pyridine-4-carboxamide (CID 109171471) is 2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-fluorophenyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-fluorophenyl)pyridine-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-fluorophenyl)pyridine-4-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)c1ccnc(NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-fluorophenyl)pyridine-4-carboxamide?
The InChIKey is OGGFAVOFXBJZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O3/c21-15-9-14(2-3-16(15)22)25-20(26)13-5-6-23-19(8-13)24-10-12-1-4-17-18(7-12)28-11-27-17/h1-9H,10-11H2,(H,23,24)(H,25,26).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-fluorophenyl)pyridine-4-carboxamide?
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-fluorophenyl)pyridine-4-carboxamide has a molecular weight of 399.81 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chloro-4-fluorophenyl)pyridine-4-carboxamide is sourced from PubChem (CID 109171471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).