N-[5-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]acetamide

C25H25FN8O4 — CID 118980449

IUPACN-[5-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)cn1
InChIInChI=1S/C25H25FN8O4/c1-14(35)24(37)34-8-7-21(19(26)12-34)38-20-5-3-16(9-17(20)10-27)23-29-13-30-25(33-23)32-18-4-6-22(28-11-18)31-15(2)36/h3-6,9,11,13-14,19,21,35H,7-8,12H2,1-2H3,(H,28,31,36)(H,29,30,32,33)/t14-,19+,21-/m0/s1
InChIKeyYILMILHQOYYLQQ-ZKYUUJBMSA-N
MW520.53 g/mol
LogP2.21
Rot. Bonds7

About N-[5-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]acetamide

N-[5-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]acetamide (PubChem CID 118980449) has the molecular formula C25H25FN8O4 and a molecular weight of 520.53 g/mol. Its IUPAC name is N-[5-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]acetamide
PubChem CID118980449
Molecular FormulaC25H25FN8O4
Molecular Weight520.53 g/mol
Exact Mass520.20
IUPAC NameN-[5-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)cn1
InChIInChI=1S/C25H25FN8O4/c1-14(35)24(37)34-8-7-21(19(26)12-34)38-20-5-3-16(9-17(20)10-27)23-29-13-30-25(33-23)32-18-4-6-22(28-11-18)31-15(2)36/h3-6,9,11,13-14,19,21,35H,7-8,12H2,1-2H3,(H,28,31,36)(H,29,30,32,33)/t14-,19+,21-/m0/s1
InChIKeyYILMILHQOYYLQQ-ZKYUUJBMSA-N
XLogP2.21
TPSA166.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[5-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]acetamide?
The IUPAC name of N-[5-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]acetamide (CID 118980449) is N-[5-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]acetamide is CC(=O)Nc1ccc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)cn1.
What is the InChIKey of N-[5-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]acetamide?
The InChIKey is YILMILHQOYYLQQ-ZKYUUJBMSA-N. The full InChI is InChI=1S/C25H25FN8O4/c1-14(35)24(37)34-8-7-21(19(26)12-34)38-20-5-3-16(9-17(20)10-27)23-29-13-30-25(33-23)32-18-4-6-22(28-11-18)31-15(2)36/h3-6,9,11,13-14,19,21,35H,7-8,12H2,1-2H3,(H,28,31,36)(H,29,30,32,33)/t14-,19+,21-/m0/s1.
What are the key properties of N-[5-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]acetamide?
N-[5-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]acetamide has a molecular weight of 520.53 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[3-cyano-4-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 118980449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).