4-[(2,5-difluorophenyl)methylamino]-6-[4-[1-(isocyanomethyl)azetidin-3-yl]anilino]pyridine-3-carboxamide

C24H22F2N6O — CID 87664730

IUPAC4-[(2,5-difluorophenyl)methylamino]-6-[4-[1-(isocyanomethyl)azetidin-3-yl]anilino]pyridine-3-carboxamide
SMILES[C-]#[N+]CN1CC(c2ccc(Nc3cc(NCc4cc(F)ccc4F)c(C(N)=O)cn3)cc2)C1
InChIInChI=1S/C24H22F2N6O/c1-28-14-32-12-17(13-32)15-2-5-19(6-3-15)31-23-9-22(20(11-30-23)24(27)33)29-10-16-8-18(25)4-7-21(16)26/h2-9,11,17H,10,12-14H2,(H2,27,33)(H2,29,30,31)
InChIKeyGDXVDNMTFQXEMH-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.09
Rot. Bonds8

About 4-[(2,5-difluorophenyl)methylamino]-6-[4-[1-(isocyanomethyl)azetidin-3-yl]anilino]pyridine-3-carboxamide

4-[(2,5-difluorophenyl)methylamino]-6-[4-[1-(isocyanomethyl)azetidin-3-yl]anilino]pyridine-3-carboxamide (PubChem CID 87664730) has the molecular formula C24H22F2N6O and a molecular weight of 448.48 g/mol. Its IUPAC name is 4-[(2,5-difluorophenyl)methylamino]-6-[4-[1-(isocyanomethyl)azetidin-3-yl]anilino]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[(2,5-difluorophenyl)methylamino]-6-[4-[1-(isocyanomethyl)azetidin-3-yl]anilino]pyridine-3-carboxamide
PubChem CID87664730
Molecular FormulaC24H22F2N6O
Molecular Weight448.48 g/mol
Exact Mass448.18
IUPAC Name4-[(2,5-difluorophenyl)methylamino]-6-[4-[1-(isocyanomethyl)azetidin-3-yl]anilino]pyridine-3-carboxamide
SMILES[C-]#[N+]CN1CC(c2ccc(Nc3cc(NCc4cc(F)ccc4F)c(C(N)=O)cn3)cc2)C1
InChIInChI=1S/C24H22F2N6O/c1-28-14-32-12-17(13-32)15-2-5-19(6-3-15)31-23-9-22(20(11-30-23)24(27)33)29-10-16-8-18(25)4-7-21(16)26/h2-9,11,17H,10,12-14H2,(H2,27,33)(H2,29,30,31)
InChIKeyGDXVDNMTFQXEMH-UHFFFAOYSA-N
XLogP4.09
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-[(2,3-difluorophenyl)methylamino]-6-[4-(1-pyridin-2-ylpiperidin-4-yl)anilino]pyridine-3-carboxamide
CID 67502230
4-[(5-fluoro-2-methoxyphenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 46218981
6-[4-(aminomethyl)anilino]-4-[(3,5-difluorophenyl)methylamino]pyridine-3-carboxamide
CID 58450737
6-[4-(azetidin-3-yl)anilino]-4-(benzylamino)pyridine-3-carboxamide
CID 67501790
4-(benzylamino)-6-[4-[1-(2-methoxyacetyl)azetidin-3-yl]anilino]pyridine-3-carboxamide
CID 67501741
6-[4-[1-(cyanomethyl)piperidin-4-yl]anilino]-4-(1H-indol-4-ylmethylamino)pyridine-3-carboxamide
CID 87424144
4-[(4-fluorophenyl)methylamino]-6-(4-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 58450651
6-[4-(oxan-4-yl)anilino]-4-(1,3-thiazol-2-ylmethylamino)pyridine-3-carboxamide
CID 67502648
6-[3-(1-cyclopentylpiperidin-4-yl)anilino]-4-[(2-fluorophenyl)methylamino]pyridine-3-carboxamide
CID 56970431
4-[(2-fluorophenyl)methylamino]-6-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyridine-3-carboxamide
CID 56969798
4-(3-methylbutan-2-ylamino)-6-[4-(1-propanoylpiperidin-4-yl)anilino]pyridine-3-carboxamide
CID 67502547
4-[(3,5-difluorophenyl)methylamino]-6-[4-(4-propylpiperazin-1-yl)anilino]pyridine-3-carboxamide
CID 58450483

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-difluorophenyl)methylamino]-6-[4-[1-(isocyanomethyl)azetidin-3-yl]anilino]pyridine-3-carboxamide?
The IUPAC name of 4-[(2,5-difluorophenyl)methylamino]-6-[4-[1-(isocyanomethyl)azetidin-3-yl]anilino]pyridine-3-carboxamide (CID 87664730) is 4-[(2,5-difluorophenyl)methylamino]-6-[4-[1-(isocyanomethyl)azetidin-3-yl]anilino]pyridine-3-carboxamide.
What is the SMILES notation for 4-[(2,5-difluorophenyl)methylamino]-6-[4-[1-(isocyanomethyl)azetidin-3-yl]anilino]pyridine-3-carboxamide?
The canonical SMILES for 4-[(2,5-difluorophenyl)methylamino]-6-[4-[1-(isocyanomethyl)azetidin-3-yl]anilino]pyridine-3-carboxamide is [C-]#[N+]CN1CC(c2ccc(Nc3cc(NCc4cc(F)ccc4F)c(C(N)=O)cn3)cc2)C1.
What is the InChIKey of 4-[(2,5-difluorophenyl)methylamino]-6-[4-[1-(isocyanomethyl)azetidin-3-yl]anilino]pyridine-3-carboxamide?
The InChIKey is GDXVDNMTFQXEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O/c1-28-14-32-12-17(13-32)15-2-5-19(6-3-15)31-23-9-22(20(11-30-23)24(27)33)29-10-16-8-18(25)4-7-21(16)26/h2-9,11,17H,10,12-14H2,(H2,27,33)(H2,29,30,31).
What are the key properties of 4-[(2,5-difluorophenyl)methylamino]-6-[4-[1-(isocyanomethyl)azetidin-3-yl]anilino]pyridine-3-carboxamide?
4-[(2,5-difluorophenyl)methylamino]-6-[4-[1-(isocyanomethyl)azetidin-3-yl]anilino]pyridine-3-carboxamide has a molecular weight of 448.48 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-difluorophenyl)methylamino]-6-[4-[1-(isocyanomethyl)azetidin-3-yl]anilino]pyridine-3-carboxamide is sourced from PubChem (CID 87664730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).