5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide

C22H17F4IN4O — CID 156808935

IUPAC5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
SMILESNc1nccc(Cc2cc(C(=O)NC3CC3)c(Nc3ccc(I)cc3F)c(F)c2F)c1F
InChIInChI=1S/C22H17F4IN4O/c23-15-9-12(27)1-4-16(15)31-20-14(22(32)30-13-2-3-13)8-11(17(24)19(20)26)7-10-5-6-29-21(28)18(10)25/h1,4-6,8-9,13,31H,2-3,7H2,(H2,28,29)(H,30,32)
InChIKeyHCRQEZJQBNWDOO-UHFFFAOYSA-N
MW556.30 g/mol
LogP5.05
Rot. Bonds6

About 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide

5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (PubChem CID 156808935) has the molecular formula C22H17F4IN4O and a molecular weight of 556.30 g/mol. Its IUPAC name is 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide.

Molecular Properties

Compound Name5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
PubChem CID156808935
Molecular FormulaC22H17F4IN4O
Molecular Weight556.30 g/mol
Exact Mass556.04
IUPAC Name5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
SMILESNc1nccc(Cc2cc(C(=O)NC3CC3)c(Nc3ccc(I)cc3F)c(F)c2F)c1F
InChIInChI=1S/C22H17F4IN4O/c23-15-9-12(27)1-4-16(15)31-20-14(22(32)30-13-2-3-13)8-11(17(24)19(20)26)7-10-5-6-29-21(28)18(10)25/h1,4-6,8-9,13,31H,2-3,7H2,(H2,28,29)(H,30,32)
InChIKeyHCRQEZJQBNWDOO-UHFFFAOYSA-N
XLogP5.05
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.30
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide
CID 166677302
5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-[(2R)-but-3-yn-2-yl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 170699938
4-[[2,3-difluoro-4-(2-fluoro-4-iodoanilino)-5-methylphenyl]methyl]-3-fluoropyridin-2-amine
CID 170699959
N-[(1R)-2,2-difluorocyclopropyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide
CID 175699256
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-propan-2-ylbenzohydrazide
CID 177168327
5-[[3-(cyclopropylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 156808795
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[2-fluoro-3-(methanesulfonamido)phenyl]methyl]-N-methoxybenzamide
CID 156808803
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-N'-prop-2-ynylbenzohydrazide
CID 177168338
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-[2-methoxyethyl(sulfamoyl)amino]-4-pyridinyl]methyl]benzamide
CID 175291124
5-[[3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]methyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 156808839
2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(sulfonylamino)-4-pyridinyl]methyl]benzamide
CID 175540646
5-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-methoxybenzamide
CID 176716521

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The IUPAC name of 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (CID 156808935) is 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide.
What is the SMILES notation for 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The canonical SMILES for 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide is Nc1nccc(Cc2cc(C(=O)NC3CC3)c(Nc3ccc(I)cc3F)c(F)c2F)c1F.
What is the InChIKey of 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The InChIKey is HCRQEZJQBNWDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4IN4O/c23-15-9-12(27)1-4-16(15)31-20-14(22(32)30-13-2-3-13)8-11(17(24)19(20)26)7-10-5-6-29-21(28)18(10)25/h1,4-6,8-9,13,31H,2-3,7H2,(H2,28,29)(H,30,32).
What are the key properties of 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide has a molecular weight of 556.30 g/mol, XLogP of 5.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide is sourced from PubChem (CID 156808935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).