5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C23H22F4N4O3 — CID 134473898

IUPAC5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESCc1ccccc1NC(=O)c1cc(F)c(-n2nc3n(c2=O)CCCC3)cc1O[C@@H](C)C(F)(F)F
InChIInChI=1S/C23H22F4N4O3/c1-13-7-3-4-8-17(13)28-21(32)15-11-16(24)18(12-19(15)34-14(2)23(25,26)27)31-22(33)30-10-6-5-9-20(30)29-31/h3-4,7-8,11-12,14H,5-6,9-10H2,1-2H3,(H,28,32)/t14-/m0/s1
InChIKeyCMJFIIFYKGIPMJ-AWEZNQCLSA-N
MW478.45 g/mol
LogP4.40
Rot. Bonds5

About 5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide

5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 134473898) has the molecular formula C23H22F4N4O3 and a molecular weight of 478.45 g/mol. Its IUPAC name is 5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

Compound Name5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
PubChem CID134473898
Molecular FormulaC23H22F4N4O3
Molecular Weight478.45 g/mol
Exact Mass478.16
IUPAC Name5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESCc1ccccc1NC(=O)c1cc(F)c(-n2nc3n(c2=O)CCCC3)cc1O[C@@H](C)C(F)(F)F
InChIInChI=1S/C23H22F4N4O3/c1-13-7-3-4-8-17(13)28-21(32)15-11-16(24)18(12-19(15)34-14(2)23(25,26)27)31-22(33)30-10-6-5-9-20(30)29-31/h3-4,7-8,11-12,14H,5-6,9-10H2,1-2H3,(H,28,32)/t14-/m0/s1
InChIKeyCMJFIIFYKGIPMJ-AWEZNQCLSA-N
XLogP4.40
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide with MolForge

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Related Compounds

Orludodstat
CID 134470179
N-[3-ethoxy-4-[5-(3-piperidin-1-ylpropylamino)-1,3,4-oxadiazol-2-yl]phenyl]-2-fluorobenzamide
CID 57663610
US10815215, Example 17
CID 134470039
US10815215, Example 221
CID 134470198
US10968216, Example 6
CID 134474275
US10968216, Example 224
CID 134474394
US10815215, Example 21
CID 134469745
US10815215, Example 182
CID 134469746
US10815215, Example 56
CID 134469776
US10815215, Example 54
CID 134469778
US10815215, Example 1
CID 134469780
US10815215, Example 8
CID 134469791

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The IUPAC name of 5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 134473898) is 5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide.
What is the SMILES notation for 5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The canonical SMILES for 5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is Cc1ccccc1NC(=O)c1cc(F)c(-n2nc3n(c2=O)CCCC3)cc1O[C@@H](C)C(F)(F)F.
What is the InChIKey of 5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The InChIKey is CMJFIIFYKGIPMJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22F4N4O3/c1-13-7-3-4-8-17(13)28-21(32)15-11-16(24)18(12-19(15)34-14(2)23(25,26)27)31-22(33)30-10-6-5-9-20(30)29-31/h3-4,7-8,11-12,14H,5-6,9-10H2,1-2H3,(H,28,32)/t14-/m0/s1.
What are the key properties of 5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 478.45 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(2-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 134473898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).