N-[4-[3-(3-hydroxycyclobutyl)oxy-5-methylsulfonylanilino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide

C24H23F3N4O5S — CID 166918912

IUPACN-[4-[3-(3-hydroxycyclobutyl)oxy-5-methylsulfonylanilino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2cc(OC3CC(O)C3)cc(S(C)(=O)=O)c2)c(-c2ccc(C(F)(F)F)cn2)cn1
InChIInChI=1S/C24H23F3N4O5S/c1-13(32)30-23-10-22(20(12-29-23)21-4-3-14(11-28-21)24(25,26)27)31-15-5-17(36-18-7-16(33)8-18)9-19(6-15)37(2,34)35/h3-6,9-12,16,18,33H,7-8H2,1-2H3,(H2,29,30,31,32)
InChIKeyPZMNLSCDJOHFQP-UHFFFAOYSA-N
MW536.53 g/mol
LogP4.17
Rot. Bonds7

About N-[4-[3-(3-hydroxycyclobutyl)oxy-5-methylsulfonylanilino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide

N-[4-[3-(3-hydroxycyclobutyl)oxy-5-methylsulfonylanilino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide (PubChem CID 166918912) has the molecular formula C24H23F3N4O5S and a molecular weight of 536.53 g/mol. Its IUPAC name is N-[4-[3-(3-hydroxycyclobutyl)oxy-5-methylsulfonylanilino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(3-hydroxycyclobutyl)oxy-5-methylsulfonylanilino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide
PubChem CID166918912
Molecular FormulaC24H23F3N4O5S
Molecular Weight536.53 g/mol
Exact Mass536.13
IUPAC NameN-[4-[3-(3-hydroxycyclobutyl)oxy-5-methylsulfonylanilino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2cc(OC3CC(O)C3)cc(S(C)(=O)=O)c2)c(-c2ccc(C(F)(F)F)cn2)cn1
InChIInChI=1S/C24H23F3N4O5S/c1-13(32)30-23-10-22(20(12-29-23)21-4-3-14(11-28-21)24(25,26)27)31-15-5-17(36-18-7-16(33)8-18)9-19(6-15)37(2,34)35/h3-6,9-12,16,18,33H,7-8H2,1-2H3,(H2,29,30,31,32)
InChIKeyPZMNLSCDJOHFQP-UHFFFAOYSA-N
XLogP4.17
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.53
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-4-(3-methoxy-5-methylsulfonylanilino)-2-pyridinyl]acetamide
CID 166918948
N-[4-[[4-(3-hydroxycyclobutyl)oxy-6-methylsulfonyl-2-pyridinyl]amino]-5-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-pyridinyl]acetamide
CID 166918469
N-[5-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-4-(3-methylsulfonyl-5-propan-2-yloxyanilino)-2-pyridinyl]acetamide
CID 166918885
N-[4-[[4-[(2S)-2-hydroxypropoxy]-6-methylsulfonyl-2-pyridinyl]amino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide
CID 166918752
N-[4-(3-methoxy-5-methylsulfonylanilino)-5-(1-propan-2-ylpyrazol-3-yl)-2-pyridinyl]acetamide
CID 166919027
N-[4-[3-(2-hydroxyethoxy)-5-methylsulfonylanilino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide
CID 166918661
N-[5-(2,6-dimethylpyrimidin-4-yl)-4-(3-methylsulfonylanilino)-2-pyridinyl]acetamide
CID 166918888
N-[4-(3-fluoro-5-methylsulfonylanilino)-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide
CID 166918388
N-[5-[4-(2-hydroxypropan-2-yl)-2-pyridinyl]-4-(3-methylsulfonylanilino)-2-pyridinyl]acetamide
CID 166918898
N-[4-(3-cyano-5-methylsulfonylanilino)-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide
CID 166918333
N-[5-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-4-[[4-(2-methoxypropoxy)-6-methylsulfonyl-2-pyridinyl]amino]-2-pyridinyl]acetamide
CID 166918764
N-[5-(5-fluoro-2-pyridinyl)-4-[[4-(2-methoxyethoxy)-6-methylsulfonyl-2-pyridinyl]amino]-2-pyridinyl]acetamide
CID 166918750

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3-hydroxycyclobutyl)oxy-5-methylsulfonylanilino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[3-(3-hydroxycyclobutyl)oxy-5-methylsulfonylanilino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide (CID 166918912) is N-[4-[3-(3-hydroxycyclobutyl)oxy-5-methylsulfonylanilino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[3-(3-hydroxycyclobutyl)oxy-5-methylsulfonylanilino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[3-(3-hydroxycyclobutyl)oxy-5-methylsulfonylanilino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(Nc2cc(OC3CC(O)C3)cc(S(C)(=O)=O)c2)c(-c2ccc(C(F)(F)F)cn2)cn1.
What is the InChIKey of N-[4-[3-(3-hydroxycyclobutyl)oxy-5-methylsulfonylanilino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide?
The InChIKey is PZMNLSCDJOHFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O5S/c1-13(32)30-23-10-22(20(12-29-23)21-4-3-14(11-28-21)24(25,26)27)31-15-5-17(36-18-7-16(33)8-18)9-19(6-15)37(2,34)35/h3-6,9-12,16,18,33H,7-8H2,1-2H3,(H2,29,30,31,32).
What are the key properties of N-[4-[3-(3-hydroxycyclobutyl)oxy-5-methylsulfonylanilino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide?
N-[4-[3-(3-hydroxycyclobutyl)oxy-5-methylsulfonylanilino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide has a molecular weight of 536.53 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(3-hydroxycyclobutyl)oxy-5-methylsulfonylanilino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 166918912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).