N-[3-(2,3-diamino-4-pyridinyl)-5-fluoro-2-methylphenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide

C23H23FN4O2 — CID 121264947

IUPACN-[3-(2,3-diamino-4-pyridinyl)-5-fluoro-2-methylphenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide
SMILESCc1c(NC(=O)c2ccc3c(c2)OCC3(C)C)cc(F)cc1-c1ccnc(N)c1N
InChIInChI=1S/C23H23FN4O2/c1-12-16(15-6-7-27-21(26)20(15)25)9-14(24)10-18(12)28-22(29)13-4-5-17-19(8-13)30-11-23(17,2)3/h4-10H,11,25H2,1-3H3,(H2,26,27)(H,28,29)
InChIKeyVZSZCBOAIPYDPT-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.28
Rot. Bonds3

About N-[3-(2,3-diamino-4-pyridinyl)-5-fluoro-2-methylphenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide

N-[3-(2,3-diamino-4-pyridinyl)-5-fluoro-2-methylphenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide (PubChem CID 121264947) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is N-[3-(2,3-diamino-4-pyridinyl)-5-fluoro-2-methylphenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide.

Molecular Properties

Compound NameN-[3-(2,3-diamino-4-pyridinyl)-5-fluoro-2-methylphenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide
PubChem CID121264947
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC NameN-[3-(2,3-diamino-4-pyridinyl)-5-fluoro-2-methylphenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide
SMILESCc1c(NC(=O)c2ccc3c(c2)OCC3(C)C)cc(F)cc1-c1ccnc(N)c1N
InChIInChI=1S/C23H23FN4O2/c1-12-16(15-6-7-27-21(26)20(15)25)9-14(24)10-18(12)28-22(29)13-4-5-17-19(8-13)30-11-23(17,2)3/h4-10H,11,25H2,1-3H3,(H2,26,27)(H,28,29)
InChIKeyVZSZCBOAIPYDPT-UHFFFAOYSA-N
XLogP4.28
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[3-(2,3-diamino-4-pyridinyl)-5-fluoro-2-methylphenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide with MolForge

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Related Compounds

ethane;N-[5-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide
CID 145061626
1-(3,3-dimethyl-2H-1-benzofuran-6-yl)-2-[5-fluoro-2-methyl-3-[2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]ethanone
CID 157079261
N-(4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
CID 100603181
N-(5-fluoro-2-methylphenyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 46583863
(3,3-dimethyl-2H-1-benzofuran-6-yl) carbamate
CID 175536029
2-fluoro-N-[5-(3,3,6-trimethyl-1,2-dihydroindol-5-yl)pyrazin-2-yl]benzamide;5-(3,3,6-trimethyl-2H-1-benzofuran-5-yl)pyrazin-2-amine
CID 158222004
4-amino-3-fluoro-N-(5-methylpyrazin-2-yl)benzamide
CID 162519877
N-(2-amino-5-methylphenyl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 115912217
(3,3-dimethyl-2H-1-benzofuran-5-yl)-(3-fluoro-4-methylphenyl)methanone
CID 107293306
2-(aminomethyl)-N-(2,5-difluorophenyl)pyridine-4-carboxamide
CID 114325502
3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbohydrazide
CID 100604062
methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-diamino-4-pyridinyl)-5-fluoro-2-methylphenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide?
The IUPAC name of N-[3-(2,3-diamino-4-pyridinyl)-5-fluoro-2-methylphenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide (CID 121264947) is N-[3-(2,3-diamino-4-pyridinyl)-5-fluoro-2-methylphenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide.
What is the SMILES notation for N-[3-(2,3-diamino-4-pyridinyl)-5-fluoro-2-methylphenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide?
The canonical SMILES for N-[3-(2,3-diamino-4-pyridinyl)-5-fluoro-2-methylphenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide is Cc1c(NC(=O)c2ccc3c(c2)OCC3(C)C)cc(F)cc1-c1ccnc(N)c1N.
What is the InChIKey of N-[3-(2,3-diamino-4-pyridinyl)-5-fluoro-2-methylphenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide?
The InChIKey is VZSZCBOAIPYDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-12-16(15-6-7-27-21(26)20(15)25)9-14(24)10-18(12)28-22(29)13-4-5-17-19(8-13)30-11-23(17,2)3/h4-10H,11,25H2,1-3H3,(H2,26,27)(H,28,29).
What are the key properties of N-[3-(2,3-diamino-4-pyridinyl)-5-fluoro-2-methylphenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide?
N-[3-(2,3-diamino-4-pyridinyl)-5-fluoro-2-methylphenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide has a molecular weight of 406.46 g/mol, XLogP of 4.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3-diamino-4-pyridinyl)-5-fluoro-2-methylphenyl]-3,3-dimethyl-2H-1-benzofuran-6-carboxamide is sourced from PubChem (CID 121264947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).