N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoropyridine-4-carboxamide

C18H9ClF3N3O3 — CID 54579088

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoropyridine-4-carboxamide
SMILESO=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1ccncc1F
InChIInChI=1S/C18H9ClF3N3O3/c19-12-6-15-14(27-18(21,22)28-15)5-11(12)9-1-2-16(24-7-9)25-17(26)10-3-4-23-8-13(10)20/h1-8H,(H,24,25,26)
InChIKeyVPBDBCWGQDYMIH-UHFFFAOYSA-N
MW407.74 g/mol
LogP4.51
Rot. Bonds3

About N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoropyridine-4-carboxamide

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoropyridine-4-carboxamide (PubChem CID 54579088) has the molecular formula C18H9ClF3N3O3 and a molecular weight of 407.74 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoropyridine-4-carboxamide
PubChem CID54579088
Molecular FormulaC18H9ClF3N3O3
Molecular Weight407.74 g/mol
Exact Mass407.03
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoropyridine-4-carboxamide
SMILESO=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1ccncc1F
InChIInChI=1S/C18H9ClF3N3O3/c19-12-6-15-14(27-18(21,22)28-15)5-11(12)9-1-2-16(24-7-9)25-17(26)10-3-4-23-8-13(10)20/h1-8H,(H,24,25,26)
InChIKeyVPBDBCWGQDYMIH-UHFFFAOYSA-N
XLogP4.51
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.74
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoropyridine-4-carboxamide with MolForge

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Related Compounds

Zegocractin
CID 122507647
(E)-3-(1,3-benzodioxol-5-yl)-N-(5-chloropyridin-2-yl)prop-2-enamide
CID 842577
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]pyridin-2-amine
CID 71086592
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]pyridin-2-amine
CID 71086607
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-chloro-3-fluorophenyl)methyl]pyridin-2-amine
CID 71086621
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-chloro-4-fluorophenyl)methyl]pyridin-2-amine
CID 71105448
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(5-fluoro-2-methoxyphenyl)methyl]pyridin-2-amine
CID 71105449
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]pyridin-2-amine
CID 71105450
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2-methoxyphenyl)methyl]pyridin-2-amine
CID 71105451
N-[(2-chlorophenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine
CID 71105453
N-[(2-chloro-6-fluorophenyl)methyl]-5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyridin-2-amine
CID 71105455
5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
CID 89261734

Frequently Asked Questions

What is the IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoropyridine-4-carboxamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoropyridine-4-carboxamide (CID 54579088) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoropyridine-4-carboxamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoropyridine-4-carboxamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoropyridine-4-carboxamide is O=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1ccncc1F.
What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoropyridine-4-carboxamide?
The InChIKey is VPBDBCWGQDYMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClF3N3O3/c19-12-6-15-14(27-18(21,22)28-15)5-11(12)9-1-2-16(24-7-9)25-17(26)10-3-4-23-8-13(10)20/h1-8H,(H,24,25,26).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoropyridine-4-carboxamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoropyridine-4-carboxamide has a molecular weight of 407.74 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluoropyridine-4-carboxamide is sourced from PubChem (CID 54579088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).