2-[2-fluoro-5-hydroxy-4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)phenyl]-N-[2-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]acetamide

C22H20F7N3O4 — CID 155588560

IUPAC2-[2-fluoro-5-hydroxy-4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)phenyl]-N-[2-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]acetamide
SMILESO=C(Cc1cc(O)c(C(CO)C(F)(F)F)cc1F)Nc1ccnc(C(=O)N2CCCC2C(F)(F)F)c1
InChIInChI=1S/C22H20F7N3O4/c23-15-9-13(14(10-33)21(24,25)26)17(34)6-11(15)7-19(35)31-12-3-4-30-16(8-12)20(36)32-5-1-2-18(32)22(27,28)29/h3-4,6,8-9,14,18,33-34H,1-2,5,7,10H2,(H,30,31,35)
InChIKeyFEJWZILNUYSFTQ-UHFFFAOYSA-N
MW523.41 g/mol
LogP3.91
Rot. Bonds6

About 2-[2-fluoro-5-hydroxy-4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)phenyl]-N-[2-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]acetamide

2-[2-fluoro-5-hydroxy-4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)phenyl]-N-[2-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]acetamide (PubChem CID 155588560) has the molecular formula C22H20F7N3O4 and a molecular weight of 523.41 g/mol. Its IUPAC name is 2-[2-fluoro-5-hydroxy-4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)phenyl]-N-[2-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[2-fluoro-5-hydroxy-4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)phenyl]-N-[2-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]acetamide
PubChem CID155588560
Molecular FormulaC22H20F7N3O4
Molecular Weight523.41 g/mol
Exact Mass523.13
IUPAC Name2-[2-fluoro-5-hydroxy-4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)phenyl]-N-[2-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]acetamide
SMILESO=C(Cc1cc(O)c(C(CO)C(F)(F)F)cc1F)Nc1ccnc(C(=O)N2CCCC2C(F)(F)F)c1
InChIInChI=1S/C22H20F7N3O4/c23-15-9-13(14(10-33)21(24,25)26)17(34)6-11(15)7-19(35)31-12-3-4-30-16(8-12)20(36)32-5-1-2-18(32)22(27,28)29/h3-4,6,8-9,14,18,33-34H,1-2,5,7,10H2,(H,30,31,35)
InChIKeyFEJWZILNUYSFTQ-UHFFFAOYSA-N
XLogP3.91
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.41
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)acetyl]amino]pyridine-2-carboxylic acid
CID 155588632
4-[[2-(4-tert-butyl-2-fluoro-5-hydroxyphenyl)acetyl]amino]-N-[(1R)-1-cyanoethyl]pyridine-2-carboxamide
CID 155588668
[4-(ethylamino)-2-pyridinyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62175903
N-tert-butyl-4-[[2-[4-(2-cyanopropan-2-yl)-2-fluoro-5-hydroxyphenyl]acetyl]amino]pyridine-2-carboxamide
CID 155588543
4-[[2-[2-deuterio-6-fluoro-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]acetyl]amino]pyridine-2-carboxylic acid
CID 164521183
[2-(3-hydroxypropyl)pyrrolidin-1-yl]-[4-(methylamino)-2-pyridinyl]methanone
CID 62479974
N-(4-cyanooxan-4-yl)-4-[[2-[2-fluoro-5-hydroxy-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]acetyl]amino]pyridine-2-carboxamide
CID 155588575
molecular hydrogen;[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrrol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 159556744
4-[[2-(5-chloro-2-hydroxyphenyl)acetyl]amino]-N-cyclohexylpyridine-2-carboxamide
CID 139347813
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-hydrazinyl-2-pyridinyl)methanone
CID 65322440
4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]pyridine-2-carboxylic acid
CID 63651197
methyl 4-[[2-(2,5-difluorophenyl)acetyl]amino]pyridine-2-carboxylate
CID 139348053

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-hydroxy-4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)phenyl]-N-[2-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]acetamide?
The IUPAC name of 2-[2-fluoro-5-hydroxy-4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)phenyl]-N-[2-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]acetamide (CID 155588560) is 2-[2-fluoro-5-hydroxy-4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)phenyl]-N-[2-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]acetamide.
What is the SMILES notation for 2-[2-fluoro-5-hydroxy-4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)phenyl]-N-[2-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]acetamide?
The canonical SMILES for 2-[2-fluoro-5-hydroxy-4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)phenyl]-N-[2-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]acetamide is O=C(Cc1cc(O)c(C(CO)C(F)(F)F)cc1F)Nc1ccnc(C(=O)N2CCCC2C(F)(F)F)c1.
What is the InChIKey of 2-[2-fluoro-5-hydroxy-4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)phenyl]-N-[2-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]acetamide?
The InChIKey is FEJWZILNUYSFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F7N3O4/c23-15-9-13(14(10-33)21(24,25)26)17(34)6-11(15)7-19(35)31-12-3-4-30-16(8-12)20(36)32-5-1-2-18(32)22(27,28)29/h3-4,6,8-9,14,18,33-34H,1-2,5,7,10H2,(H,30,31,35).
What are the key properties of 2-[2-fluoro-5-hydroxy-4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)phenyl]-N-[2-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]acetamide?
2-[2-fluoro-5-hydroxy-4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)phenyl]-N-[2-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]acetamide has a molecular weight of 523.41 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-hydroxy-4-(1,1,1-trifluoro-3-hydroxypropan-2-yl)phenyl]-N-[2-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]acetamide is sourced from PubChem (CID 155588560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).