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

C23H20F4N4O — CID 166677302

IUPAC5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide
SMILESCc1ccc(Nc2c(C(=O)NC3CC3)cc(Cc3ccnc(N)c3F)c(F)c2F)c(F)c1
InChIInChI=1S/C23H20F4N4O/c1-11-2-5-17(16(24)8-11)31-21-15(23(32)30-14-3-4-14)10-13(18(25)20(21)27)9-12-6-7-29-22(28)19(12)26/h2,5-8,10,14,31H,3-4,9H2,1H3,(H2,28,29)(H,30,32)
InChIKeyBFWQJJCCRYODAQ-UHFFFAOYSA-N
MW444.43 g/mol
LogP4.76
Rot. Bonds6

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

5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide (PubChem CID 166677302) has the molecular formula C23H20F4N4O and a molecular weight of 444.43 g/mol. Its IUPAC name is 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide.

Molecular Properties

Compound Name5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide
PubChem CID166677302
Molecular FormulaC23H20F4N4O
Molecular Weight444.43 g/mol
Exact Mass444.16
IUPAC Name5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide
SMILESCc1ccc(Nc2c(C(=O)NC3CC3)cc(Cc3ccnc(N)c3F)c(F)c2F)c(F)c1
InChIInChI=1S/C23H20F4N4O/c1-11-2-5-17(16(24)8-11)31-21-15(23(32)30-14-3-4-14)10-13(18(25)20(21)27)9-12-6-7-29-22(28)19(12)26/h2,5-8,10,14,31H,3-4,9H2,1H3,(H2,28,29)(H,30,32)
InChIKeyBFWQJJCCRYODAQ-UHFFFAOYSA-N
XLogP4.76
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 156808935
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
3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-(oxan-4-ylsulfamoylamino)-4-pyridinyl]methyl]benzamide
CID 167289383
8-[(2-amino-3-fluoro-4-pyridinyl)methyl]-5-(2-fluoro-4-methylanilino)imidazo[1,5-a]pyridine-6-carboxylic acid
CID 163538976
4-[[2,3-difluoro-4-(2-fluoro-4-iodoanilino)-5-methylphenyl]methyl]-3-fluoropyridin-2-amine
CID 170699959
3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-(propan-2-ylsulfamoylamino)-4-pyridinyl]methyl]benzamide
CID 167289384
3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[[3-fluoro-2-[[methyl(propylamino)amino]sulfanyloxyamino]-4-pyridinyl]methyl]benzamide;sulfane
CID 166677316
N-[(1R)-2,2-difluorocyclopropyl]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide
CID 175699256
5-[[2-(but-1-en-2-ylsulfamoylamino)-3-fluoro-4-pyridinyl]methyl]-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide
CID 170230658
2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide
CID 156808716
2-(4-cyclopropyl-2-fluoroanilino)-3,4-difluoro-5-[[3-fluoro-2-(sulfonylamino)-4-pyridinyl]methyl]benzamide
CID 175540646
2-(2,4-dimethylanilino)-3,4-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzamide
CID 167289688

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-methylanilino)benzamide?
The IUPAC name of 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide (CID 166677302) is 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide.
What is the SMILES notation for 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide?
The canonical SMILES for 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide is Cc1ccc(Nc2c(C(=O)NC3CC3)cc(Cc3ccnc(N)c3F)c(F)c2F)c(F)c1.
What is the InChIKey of 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide?
The InChIKey is BFWQJJCCRYODAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N4O/c1-11-2-5-17(16(24)8-11)31-21-15(23(32)30-14-3-4-14)10-13(18(25)20(21)27)9-12-6-7-29-22(28)19(12)26/h2,5-8,10,14,31H,3-4,9H2,1H3,(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-methylanilino)benzamide?
5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-N-cyclopropyl-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide has a molecular weight of 444.43 g/mol, XLogP of 4.76, 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-methylanilino)benzamide is sourced from PubChem (CID 166677302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).