4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide

C25H23F2N5O2 — CID 118047106

IUPAC4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide
SMILESCc1ncc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(F)c4)c(F)c3)c2)n1C
InChIInChI=1S/C25H23F2N5O2/c1-14-29-12-23(32(14)2)17-9-20(24(28)30-11-17)15-6-7-19(21(27)10-15)25(34)31-22(13-33)16-4-3-5-18(26)8-16/h3-12,22,33H,13H2,1-2H3,(H2,28,30)(H,31,34)/t22-/m1/s1
InChIKeyRPFJACNPJDHLNE-JOCHJYFZSA-N
MW463.49 g/mol
LogP3.78
Rot. Bonds6

About 4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide

4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide (PubChem CID 118047106) has the molecular formula C25H23F2N5O2 and a molecular weight of 463.49 g/mol. Its IUPAC name is 4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Name4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide
PubChem CID118047106
Molecular FormulaC25H23F2N5O2
Molecular Weight463.49 g/mol
Exact Mass463.18
IUPAC Name4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide
SMILESCc1ncc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(F)c4)c(F)c3)c2)n1C
InChIInChI=1S/C25H23F2N5O2/c1-14-29-12-23(32(14)2)17-9-20(24(28)30-11-17)15-6-7-19(21(27)10-15)25(34)31-22(13-33)16-4-3-5-18(26)8-16/h3-12,22,33H,13H2,1-2H3,(H2,28,30)(H,31,34)/t22-/m1/s1
InChIKeyRPFJACNPJDHLNE-JOCHJYFZSA-N
XLogP3.78
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide?
The IUPAC name of 4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide (CID 118047106) is 4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide.
What is the SMILES notation for 4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide?
The canonical SMILES for 4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide is Cc1ncc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cccc(F)c4)c(F)c3)c2)n1C.
What is the InChIKey of 4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide?
The InChIKey is RPFJACNPJDHLNE-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H23F2N5O2/c1-14-29-12-23(32(14)2)17-9-20(24(28)30-11-17)15-6-7-19(21(27)10-15)25(34)31-22(13-33)16-4-3-5-18(26)8-16/h3-12,22,33H,13H2,1-2H3,(H2,28,30)(H,31,34)/t22-/m1/s1.
What are the key properties of 4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide?
4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide has a molecular weight of 463.49 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(2,3-dimethylimidazol-4-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 118047106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).