N-[4-[[4-[(2S)-2-hydroxypropoxy]-6-methylsulfonyl-2-pyridinyl]amino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide

C22H22F3N5O5S — CID 166918752

IUPACN-[4-[[4-[(2S)-2-hydroxypropoxy]-6-methylsulfonyl-2-pyridinyl]amino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2cc(OC[C@H](C)O)cc(S(C)(=O)=O)n2)c(-c2ccc(C(F)(F)F)cn2)cn1
InChIInChI=1S/C22H22F3N5O5S/c1-12(31)11-35-15-6-20(30-21(7-15)36(3,33)34)29-18-8-19(28-13(2)32)27-10-16(18)17-5-4-14(9-26-17)22(23,24)25/h4-10,12,31H,11H2,1-3H3,(H2,27,28,29,30,32)/t12-/m0/s1
InChIKeyLXHJFWOVJLAPPL-LBPRGKRZSA-N
MW525.51 g/mol
LogP3.42
Rot. Bonds8

About N-[4-[[4-[(2S)-2-hydroxypropoxy]-6-methylsulfonyl-2-pyridinyl]amino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide

N-[4-[[4-[(2S)-2-hydroxypropoxy]-6-methylsulfonyl-2-pyridinyl]amino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide (PubChem CID 166918752) has the molecular formula C22H22F3N5O5S and a molecular weight of 525.51 g/mol. Its IUPAC name is N-[4-[[4-[(2S)-2-hydroxypropoxy]-6-methylsulfonyl-2-pyridinyl]amino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-[(2S)-2-hydroxypropoxy]-6-methylsulfonyl-2-pyridinyl]amino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide
PubChem CID166918752
Molecular FormulaC22H22F3N5O5S
Molecular Weight525.51 g/mol
Exact Mass525.13
IUPAC NameN-[4-[[4-[(2S)-2-hydroxypropoxy]-6-methylsulfonyl-2-pyridinyl]amino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2cc(OC[C@H](C)O)cc(S(C)(=O)=O)n2)c(-c2ccc(C(F)(F)F)cn2)cn1
InChIInChI=1S/C22H22F3N5O5S/c1-12(31)11-35-15-6-20(30-21(7-15)36(3,33)34)29-18-8-19(28-13(2)32)27-10-16(18)17-5-4-14(9-26-17)22(23,24)25/h4-10,12,31H,11H2,1-3H3,(H2,27,28,29,30,32)/t12-/m0/s1
InChIKeyLXHJFWOVJLAPPL-LBPRGKRZSA-N
XLogP3.42
TPSA143.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.51
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(2S)-2-hydroxypropoxy]-6-methylsulfonyl-2-pyridinyl]amino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[4-[(2S)-2-hydroxypropoxy]-6-methylsulfonyl-2-pyridinyl]amino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide (CID 166918752) is N-[4-[[4-[(2S)-2-hydroxypropoxy]-6-methylsulfonyl-2-pyridinyl]amino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[4-[(2S)-2-hydroxypropoxy]-6-methylsulfonyl-2-pyridinyl]amino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[4-[(2S)-2-hydroxypropoxy]-6-methylsulfonyl-2-pyridinyl]amino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(Nc2cc(OC[C@H](C)O)cc(S(C)(=O)=O)n2)c(-c2ccc(C(F)(F)F)cn2)cn1.
What is the InChIKey of N-[4-[[4-[(2S)-2-hydroxypropoxy]-6-methylsulfonyl-2-pyridinyl]amino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide?
The InChIKey is LXHJFWOVJLAPPL-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H22F3N5O5S/c1-12(31)11-35-15-6-20(30-21(7-15)36(3,33)34)29-18-8-19(28-13(2)32)27-10-16(18)17-5-4-14(9-26-17)22(23,24)25/h4-10,12,31H,11H2,1-3H3,(H2,27,28,29,30,32)/t12-/m0/s1.
What are the key properties of N-[4-[[4-[(2S)-2-hydroxypropoxy]-6-methylsulfonyl-2-pyridinyl]amino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide?
N-[4-[[4-[(2S)-2-hydroxypropoxy]-6-methylsulfonyl-2-pyridinyl]amino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide has a molecular weight of 525.51 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[(2S)-2-hydroxypropoxy]-6-methylsulfonyl-2-pyridinyl]amino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 166918752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).