4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide

C23H25FN4O — CID 121250000

IUPAC4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCc2ccc(-c3ccnc(N)c3N)cc2F)cc1
InChIInChI=1S/C23H25FN4O/c1-23(2,3)17-8-6-14(7-9-17)22(29)28-13-16-5-4-15(12-19(16)24)18-10-11-27-21(26)20(18)25/h4-12H,13,25H2,1-3H3,(H2,26,27)(H,28,29)
InChIKeyHCWHLROYAOKENZ-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.28
Rot. Bonds4

About 4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide

4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide (PubChem CID 121250000) has the molecular formula C23H25FN4O and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide
PubChem CID121250000
Molecular FormulaC23H25FN4O
Molecular Weight392.48 g/mol
Exact Mass392.20
IUPAC Name4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCc2ccc(-c3ccnc(N)c3N)cc2F)cc1
InChIInChI=1S/C23H25FN4O/c1-23(2,3)17-8-6-14(7-9-17)22(29)28-13-16-5-4-15(12-19(16)24)18-10-11-27-21(26)20(18)25/h4-12H,13,25H2,1-3H3,(H2,26,27)(H,28,29)
InChIKeyHCWHLROYAOKENZ-UHFFFAOYSA-N
XLogP4.28
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide (CID 121250000) is 4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide is CC(C)(C)c1ccc(C(=O)NCc2ccc(-c3ccnc(N)c3N)cc2F)cc1.
What is the InChIKey of 4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide?
The InChIKey is HCWHLROYAOKENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O/c1-23(2,3)17-8-6-14(7-9-17)22(29)28-13-16-5-4-15(12-19(16)24)18-10-11-27-21(26)20(18)25/h4-12H,13,25H2,1-3H3,(H2,26,27)(H,28,29).
What are the key properties of 4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide?
4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide has a molecular weight of 392.48 g/mol, XLogP of 4.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide is sourced from PubChem (CID 121250000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).