5-(6-amino-3-fluoro-2-pyridinyl)-2-chloro-N-[3-(4-hydroxybutanoyl)-1-phenylpyrazol-5-yl]benzamide

C25H21ClFN5O3 — CID 160697076

IUPAC5-(6-amino-3-fluoro-2-pyridinyl)-2-chloro-N-[3-(4-hydroxybutanoyl)-1-phenylpyrazol-5-yl]benzamide
SMILESNc1ccc(F)c(-c2ccc(Cl)c(C(=O)Nc3cc(C(=O)CCCO)nn3-c3ccccc3)c2)n1
InChIInChI=1S/C25H21ClFN5O3/c26-18-9-8-15(24-19(27)10-11-22(28)29-24)13-17(18)25(35)30-23-14-20(21(34)7-4-12-33)31-32(23)16-5-2-1-3-6-16/h1-3,5-6,8-11,13-14,33H,4,7,12H2,(H2,28,29)(H,30,35)
InChIKeyRQDDGOOIUWPDDL-UHFFFAOYSA-N
MW493.93 g/mol
LogP4.52
Rot. Bonds8

About 5-(6-amino-3-fluoro-2-pyridinyl)-2-chloro-N-[3-(4-hydroxybutanoyl)-1-phenylpyrazol-5-yl]benzamide

5-(6-amino-3-fluoro-2-pyridinyl)-2-chloro-N-[3-(4-hydroxybutanoyl)-1-phenylpyrazol-5-yl]benzamide (PubChem CID 160697076) has the molecular formula C25H21ClFN5O3 and a molecular weight of 493.93 g/mol. Its IUPAC name is 5-(6-amino-3-fluoro-2-pyridinyl)-2-chloro-N-[3-(4-hydroxybutanoyl)-1-phenylpyrazol-5-yl]benzamide.

Molecular Properties

Compound Name5-(6-amino-3-fluoro-2-pyridinyl)-2-chloro-N-[3-(4-hydroxybutanoyl)-1-phenylpyrazol-5-yl]benzamide
PubChem CID160697076
Molecular FormulaC25H21ClFN5O3
Molecular Weight493.93 g/mol
Exact Mass493.13
IUPAC Name5-(6-amino-3-fluoro-2-pyridinyl)-2-chloro-N-[3-(4-hydroxybutanoyl)-1-phenylpyrazol-5-yl]benzamide
SMILESNc1ccc(F)c(-c2ccc(Cl)c(C(=O)Nc3cc(C(=O)CCCO)nn3-c3ccccc3)c2)n1
InChIInChI=1S/C25H21ClFN5O3/c26-18-9-8-15(24-19(27)10-11-22(28)29-24)13-17(18)25(35)30-23-14-20(21(34)7-4-12-33)31-32(23)16-5-2-1-3-6-16/h1-3,5-6,8-11,13-14,33H,4,7,12H2,(H2,28,29)(H,30,35)
InChIKeyRQDDGOOIUWPDDL-UHFFFAOYSA-N
XLogP4.52
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.93
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(6-amino-3-fluoro-2-pyridinyl)-2-chloro-N-[3-(4-hydroxybutanoyl)-1-phenylpyrazol-5-yl]benzamide?
The IUPAC name of 5-(6-amino-3-fluoro-2-pyridinyl)-2-chloro-N-[3-(4-hydroxybutanoyl)-1-phenylpyrazol-5-yl]benzamide (CID 160697076) is 5-(6-amino-3-fluoro-2-pyridinyl)-2-chloro-N-[3-(4-hydroxybutanoyl)-1-phenylpyrazol-5-yl]benzamide.
What is the SMILES notation for 5-(6-amino-3-fluoro-2-pyridinyl)-2-chloro-N-[3-(4-hydroxybutanoyl)-1-phenylpyrazol-5-yl]benzamide?
The canonical SMILES for 5-(6-amino-3-fluoro-2-pyridinyl)-2-chloro-N-[3-(4-hydroxybutanoyl)-1-phenylpyrazol-5-yl]benzamide is Nc1ccc(F)c(-c2ccc(Cl)c(C(=O)Nc3cc(C(=O)CCCO)nn3-c3ccccc3)c2)n1.
What is the InChIKey of 5-(6-amino-3-fluoro-2-pyridinyl)-2-chloro-N-[3-(4-hydroxybutanoyl)-1-phenylpyrazol-5-yl]benzamide?
The InChIKey is RQDDGOOIUWPDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5O3/c26-18-9-8-15(24-19(27)10-11-22(28)29-24)13-17(18)25(35)30-23-14-20(21(34)7-4-12-33)31-32(23)16-5-2-1-3-6-16/h1-3,5-6,8-11,13-14,33H,4,7,12H2,(H2,28,29)(H,30,35).
What are the key properties of 5-(6-amino-3-fluoro-2-pyridinyl)-2-chloro-N-[3-(4-hydroxybutanoyl)-1-phenylpyrazol-5-yl]benzamide?
5-(6-amino-3-fluoro-2-pyridinyl)-2-chloro-N-[3-(4-hydroxybutanoyl)-1-phenylpyrazol-5-yl]benzamide has a molecular weight of 493.93 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-amino-3-fluoro-2-pyridinyl)-2-chloro-N-[3-(4-hydroxybutanoyl)-1-phenylpyrazol-5-yl]benzamide is sourced from PubChem (CID 160697076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).