2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C27H22F4N6O2 — CID 91933872

IUPAC2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3c4ncc(C(C)(C)O)cc4nn3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C27H22F4N6O2/c1-26(2,39)15-11-22-23(32-14-15)24(37(35-22)16-7-5-4-6-8-16)33-25(38)18-12-17(21-9-10-36(3)34-21)19(13-20(18)28)27(29,30)31/h4-14,39H,1-3H3,(H,33,38)
InChIKeyHTXYHBDVEBYXEI-UHFFFAOYSA-N
MW538.51 g/mol
LogP5.46
Rot. Bonds5

About 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 91933872) has the molecular formula C27H22F4N6O2 and a molecular weight of 538.51 g/mol. Its IUPAC name is 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID91933872
Molecular FormulaC27H22F4N6O2
Molecular Weight538.51 g/mol
Exact Mass538.17
IUPAC Name2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3c4ncc(C(C)(C)O)cc4nn3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C27H22F4N6O2/c1-26(2,39)15-11-22-23(32-14-15)24(37(35-22)16-7-5-4-6-8-16)33-25(38)18-12-17(21-9-10-36(3)34-21)19(13-20(18)28)27(29,30)31/h4-14,39H,1-3H3,(H,33,38)
InChIKeyHTXYHBDVEBYXEI-UHFFFAOYSA-N
XLogP5.46
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.51
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[6-(2-hydroxypropan-2-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 91933887
US9862707, Example 33
CID 118393878
US9862707, Example 5
CID 118394045
N-[6-(hydroxymethyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118408591
2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 155527082
US10214537, Example 13
CID 132210105
N-cyclopropyl-4-[6-[(2,5-difluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735275
4-[8-amino-3-[(4S)-4-hydroxy-1-methyl-6,7-dihydro-5H-indazol-4-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76853159
2-fluoro-N-(5-(2-hydroxypropan-2-yl)-6''-phenyl-[2,3''-bipyridin]-5''-yl)-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393551
US9862707, Example 10
CID 118393886
US9862707, Example 99
CID 118394006
US9862707, Example 54
CID 118408705

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 91933872) is 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3c4ncc(C(C)(C)O)cc4nn3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is HTXYHBDVEBYXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4N6O2/c1-26(2,39)15-11-22-23(32-14-15)24(37(35-22)16-7-5-4-6-8-16)33-25(38)18-12-17(21-9-10-36(3)34-21)19(13-20(18)28)27(29,30)31/h4-14,39H,1-3H3,(H,33,38).
What are the key properties of 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 538.51 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 91933872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).