N-[(2S)-1-[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide

C21H20FN7O — CID 118020539

IUPACN-[(2S)-1-[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide
SMILESCc1ccc(-n2nccn2)c(C(=O)N[C@@H](C)Cn2cc(-c3ccc(F)cn3)cn2)c1
InChIInChI=1S/C21H20FN7O/c1-14-3-6-20(29-24-7-8-25-29)18(9-14)21(30)27-15(2)12-28-13-16(10-26-28)19-5-4-17(22)11-23-19/h3-11,13,15H,12H2,1-2H3,(H,27,30)/t15-/m0/s1
InChIKeyAFBNEJUAFDQQST-HNNXBMFYSA-N
MW405.44 g/mol
LogP2.79
Rot. Bonds6

About N-[(2S)-1-[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide

N-[(2S)-1-[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide (PubChem CID 118020539) has the molecular formula C21H20FN7O and a molecular weight of 405.44 g/mol. Its IUPAC name is N-[(2S)-1-[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide
PubChem CID118020539
Molecular FormulaC21H20FN7O
Molecular Weight405.44 g/mol
Exact Mass405.17
IUPAC NameN-[(2S)-1-[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide
SMILESCc1ccc(-n2nccn2)c(C(=O)N[C@@H](C)Cn2cc(-c3ccc(F)cn3)cn2)c1
InChIInChI=1S/C21H20FN7O/c1-14-3-6-20(29-24-7-8-25-29)18(9-14)21(30)27-15(2)12-28-13-16(10-26-28)19-5-4-17(22)11-23-19/h3-11,13,15H,12H2,1-2H3,(H,27,30)/t15-/m0/s1
InChIKeyAFBNEJUAFDQQST-HNNXBMFYSA-N
XLogP2.79
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide?
The IUPAC name of N-[(2S)-1-[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide (CID 118020539) is N-[(2S)-1-[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide.
What is the SMILES notation for N-[(2S)-1-[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide?
The canonical SMILES for N-[(2S)-1-[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide is Cc1ccc(-n2nccn2)c(C(=O)N[C@@H](C)Cn2cc(-c3ccc(F)cn3)cn2)c1.
What is the InChIKey of N-[(2S)-1-[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide?
The InChIKey is AFBNEJUAFDQQST-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20FN7O/c1-14-3-6-20(29-24-7-8-25-29)18(9-14)21(30)27-15(2)12-28-13-16(10-26-28)19-5-4-17(22)11-23-19/h3-11,13,15H,12H2,1-2H3,(H,27,30)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide?
N-[(2S)-1-[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide has a molecular weight of 405.44 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 118020539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).