5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[2-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide

C24H24FN7O3 — CID 167600812

IUPAC5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[2-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide
SMILESC[C@H](CO)n1ncnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(CO)cc2F)n1
InChIInChI=1S/C24H24FN7O3/c1-14(10-33)32-23(26-12-28-32)19-3-2-4-22(29-19)30-24(35)17-8-21(16(11-34)7-18(17)25)31-9-20(27-13-31)15-5-6-15/h2-4,7-9,12-15,33-34H,5-6,10-11H2,1H3,(H,29,30,35)/t14-/m1/s1
InChIKeyJSCYMXUIVWBZQF-CQSZACIVSA-N
MW477.50 g/mol
LogP2.84
Rot. Bonds8

About 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[2-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide

5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[2-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide (PubChem CID 167600812) has the molecular formula C24H24FN7O3 and a molecular weight of 477.50 g/mol. Its IUPAC name is 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[2-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide.

Molecular Properties

Compound Name5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[2-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide
PubChem CID167600812
Molecular FormulaC24H24FN7O3
Molecular Weight477.50 g/mol
Exact Mass477.19
IUPAC Name5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[2-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide
SMILESC[C@H](CO)n1ncnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(CO)cc2F)n1
InChIInChI=1S/C24H24FN7O3/c1-14(10-33)32-23(26-12-28-32)19-3-2-4-22(29-19)30-24(35)17-8-21(16(11-34)7-18(17)25)31-9-20(27-13-31)15-5-6-15/h2-4,7-9,12-15,33-34H,5-6,10-11H2,1H3,(H,29,30,35)/t14-/m1/s1
InChIKeyJSCYMXUIVWBZQF-CQSZACIVSA-N
XLogP2.84
TPSA130.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[2-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide with MolForge

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Related Compounds

Selonsertib
CID 71245288
2-(3-{6-amino-2-[(1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-2-(hydroxymethyl)phenyl)-6-cyclopropyl-8-fluoroisoquinolin-1 (2H)-one
CID 117948653
2-[3-[6-Amino-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121481190
US11136324, Example 10
CID 142417486
2-[3-[6-Amino-2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 145978513
3-(4-cyclopropyl-1H-imidazol-1-yl)-N-(6-(4-isopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)benzamide
CID 57504995
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide
CID 71245213
US11136324, Example 9
CID 135307214
US11136324, Example 8
CID 135307239
US11040968, Example 001
CID 135307264
US11136324, Example 4
CID 137510767
US11040968, Example 003
CID 137511135

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[2-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide?
The IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[2-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide (CID 167600812) is 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[2-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide.
What is the SMILES notation for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[2-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide?
The canonical SMILES for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[2-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide is C[C@H](CO)n1ncnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(CO)cc2F)n1.
What is the InChIKey of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[2-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide?
The InChIKey is JSCYMXUIVWBZQF-CQSZACIVSA-N. The full InChI is InChI=1S/C24H24FN7O3/c1-14(10-33)32-23(26-12-28-32)19-3-2-4-22(29-19)30-24(35)17-8-21(16(11-34)7-18(17)25)31-9-20(27-13-31)15-5-6-15/h2-4,7-9,12-15,33-34H,5-6,10-11H2,1H3,(H,29,30,35)/t14-/m1/s1.
What are the key properties of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[2-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide?
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[2-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide has a molecular weight of 477.50 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[2-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 167600812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).