N-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-N,5-dimethyl-2-(triazol-2-yl)benzamide

C22H22FN7O — CID 72700458

IUPACN-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-N,5-dimethyl-2-(triazol-2-yl)benzamide
SMILESCc1ccc(-n2nccn2)c(C(=O)N(C)[C@@H](C)Cn2ccc(-c3ccc(F)cn3)n2)c1
InChIInChI=1S/C22H22FN7O/c1-15-4-7-21(30-25-9-10-26-30)18(12-15)22(31)28(3)16(2)14-29-11-8-20(27-29)19-6-5-17(23)13-24-19/h4-13,16H,14H2,1-3H3/t16-/m0/s1
InChIKeyGESLELVSGPTNFL-INIZCTEOSA-N
MW419.46 g/mol
LogP3.13
Rot. Bonds6

About N-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-N,5-dimethyl-2-(triazol-2-yl)benzamide

N-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-N,5-dimethyl-2-(triazol-2-yl)benzamide (PubChem CID 72700458) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-N,5-dimethyl-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-N,5-dimethyl-2-(triazol-2-yl)benzamide
PubChem CID72700458
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC NameN-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-N,5-dimethyl-2-(triazol-2-yl)benzamide
SMILESCc1ccc(-n2nccn2)c(C(=O)N(C)[C@@H](C)Cn2ccc(-c3ccc(F)cn3)n2)c1
InChIInChI=1S/C22H22FN7O/c1-15-4-7-21(30-25-9-10-26-30)18(12-15)22(31)28(3)16(2)14-29-11-8-20(27-29)19-6-5-17(23)13-24-19/h4-13,16H,14H2,1-3H3/t16-/m0/s1
InChIKeyGESLELVSGPTNFL-INIZCTEOSA-N
XLogP3.13
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-N,5-dimethyl-2-(triazol-2-yl)benzamide?
The IUPAC name of N-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-N,5-dimethyl-2-(triazol-2-yl)benzamide (CID 72700458) is N-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-N,5-dimethyl-2-(triazol-2-yl)benzamide.
What is the SMILES notation for N-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-N,5-dimethyl-2-(triazol-2-yl)benzamide?
The canonical SMILES for N-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-N,5-dimethyl-2-(triazol-2-yl)benzamide is Cc1ccc(-n2nccn2)c(C(=O)N(C)[C@@H](C)Cn2ccc(-c3ccc(F)cn3)n2)c1.
What is the InChIKey of N-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-N,5-dimethyl-2-(triazol-2-yl)benzamide?
The InChIKey is GESLELVSGPTNFL-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22FN7O/c1-15-4-7-21(30-25-9-10-26-30)18(12-15)22(31)28(3)16(2)14-29-11-8-20(27-29)19-6-5-17(23)13-24-19/h4-13,16H,14H2,1-3H3/t16-/m0/s1.
What are the key properties of N-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-N,5-dimethyl-2-(triazol-2-yl)benzamide?
N-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-N,5-dimethyl-2-(triazol-2-yl)benzamide has a molecular weight of 419.46 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-N,5-dimethyl-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 72700458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).