2-fluoro-N-[6-[[[(2S)-2-hydroxypropanoyl]amino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C27H23F4N5O3 — CID 118393393

IUPAC2-fluoro-N-[6-[[[(2S)-2-hydroxypropanoyl]amino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESC[C@H](O)C(=O)NCc1ccc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2)n1
InChIInChI=1S/C27H23F4N5O3/c1-15(37)25(38)32-14-17-8-9-23(24(33-17)16-6-4-3-5-7-16)34-26(39)19-12-18(22-10-11-36(2)35-22)20(13-21(19)28)27(29,30)31/h3-13,15,37H,14H2,1-2H3,(H,32,38)(H,34,39)/t15-/m0/s1
InChIKeyQLXJMOGLEFCCFD-HNNXBMFYSA-N
MW541.51 g/mol
LogP4.56
Rot. Bonds7

About 2-fluoro-N-[6-[[[(2S)-2-hydroxypropanoyl]amino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

2-fluoro-N-[6-[[[(2S)-2-hydroxypropanoyl]amino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118393393) has the molecular formula C27H23F4N5O3 and a molecular weight of 541.51 g/mol. Its IUPAC name is 2-fluoro-N-[6-[[[(2S)-2-hydroxypropanoyl]amino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[6-[[[(2S)-2-hydroxypropanoyl]amino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118393393
Molecular FormulaC27H23F4N5O3
Molecular Weight541.51 g/mol
Exact Mass541.17
IUPAC Name2-fluoro-N-[6-[[[(2S)-2-hydroxypropanoyl]amino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESC[C@H](O)C(=O)NCc1ccc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2)n1
InChIInChI=1S/C27H23F4N5O3/c1-15(37)25(38)32-14-17-8-9-23(24(33-17)16-6-4-3-5-7-16)34-26(39)19-12-18(22-10-11-36(2)35-22)20(13-21(19)28)27(29,30)31/h3-13,15,37H,14H2,1-2H3,(H,32,38)(H,34,39)/t15-/m0/s1
InChIKeyQLXJMOGLEFCCFD-HNNXBMFYSA-N
XLogP4.56
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.51
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-[[[(2S)-2-hydroxypropanoyl]amino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[6-[[[(2S)-2-hydroxypropanoyl]amino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118393393) is 2-fluoro-N-[6-[[[(2S)-2-hydroxypropanoyl]amino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[6-[[[(2S)-2-hydroxypropanoyl]amino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[6-[[[(2S)-2-hydroxypropanoyl]amino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is C[C@H](O)C(=O)NCc1ccc(NC(=O)c2cc(-c3ccn(C)n3)c(C(F)(F)F)cc2F)c(-c2ccccc2)n1.
What is the InChIKey of 2-fluoro-N-[6-[[[(2S)-2-hydroxypropanoyl]amino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is QLXJMOGLEFCCFD-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H23F4N5O3/c1-15(37)25(38)32-14-17-8-9-23(24(33-17)16-6-4-3-5-7-16)34-26(39)19-12-18(22-10-11-36(2)35-22)20(13-21(19)28)27(29,30)31/h3-13,15,37H,14H2,1-2H3,(H,32,38)(H,34,39)/t15-/m0/s1.
What are the key properties of 2-fluoro-N-[6-[[[(2S)-2-hydroxypropanoyl]amino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
2-fluoro-N-[6-[[[(2S)-2-hydroxypropanoyl]amino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 541.51 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[6-[[[(2S)-2-hydroxypropanoyl]amino]methyl]-2-phenyl-3-pyridinyl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).