2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)-N-[3-(3-hydroxyazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]benzamide

C25H18ClF2N5O3 — CID 126962976

IUPAC2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)-N-[3-(3-hydroxyazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]benzamide
SMILESO=C(Nc1cc(C(=O)N2CC(O)C2)nn1-c1ccccc1)c1cc(-c2ncccc2F)c(F)cc1Cl
InChIInChI=1S/C25H18ClF2N5O3/c26-18-10-20(28)17(23-19(27)7-4-8-29-23)9-16(18)24(35)30-22-11-21(25(36)32-12-15(34)13-32)31-33(22)14-5-2-1-3-6-14/h1-11,15,34H,12-13H2,(H,30,35)
InChIKeyOCMYGSLQJWSZJS-UHFFFAOYSA-N
MW509.90 g/mol
LogP3.93
Rot. Bonds5

About 2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)-N-[3-(3-hydroxyazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]benzamide

2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)-N-[3-(3-hydroxyazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]benzamide (PubChem CID 126962976) has the molecular formula C25H18ClF2N5O3 and a molecular weight of 509.90 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)-N-[3-(3-hydroxyazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)-N-[3-(3-hydroxyazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]benzamide
PubChem CID126962976
Molecular FormulaC25H18ClF2N5O3
Molecular Weight509.90 g/mol
Exact Mass509.11
IUPAC Name2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)-N-[3-(3-hydroxyazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]benzamide
SMILESO=C(Nc1cc(C(=O)N2CC(O)C2)nn1-c1ccccc1)c1cc(-c2ncccc2F)c(F)cc1Cl
InChIInChI=1S/C25H18ClF2N5O3/c26-18-10-20(28)17(23-19(27)7-4-8-29-23)9-16(18)24(35)30-22-11-21(25(36)32-12-15(34)13-32)31-33(22)14-5-2-1-3-6-14/h1-11,15,34H,12-13H2,(H,30,35)
InChIKeyOCMYGSLQJWSZJS-UHFFFAOYSA-N
XLogP3.93
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.90
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)-N-[3-(3-hydroxyazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)-N-[3-(3-hydroxyazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]benzamide (CID 126962976) is 2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)-N-[3-(3-hydroxyazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)-N-[3-(3-hydroxyazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)-N-[3-(3-hydroxyazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]benzamide is O=C(Nc1cc(C(=O)N2CC(O)C2)nn1-c1ccccc1)c1cc(-c2ncccc2F)c(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)-N-[3-(3-hydroxyazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]benzamide?
The InChIKey is OCMYGSLQJWSZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF2N5O3/c26-18-10-20(28)17(23-19(27)7-4-8-29-23)9-16(18)24(35)30-22-11-21(25(36)32-12-15(34)13-32)31-33(22)14-5-2-1-3-6-14/h1-11,15,34H,12-13H2,(H,30,35).
What are the key properties of 2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)-N-[3-(3-hydroxyazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]benzamide?
2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)-N-[3-(3-hydroxyazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]benzamide has a molecular weight of 509.90 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)-N-[3-(3-hydroxyazetidine-1-carbonyl)-1-phenylpyrazol-5-yl]benzamide is sourced from PubChem (CID 126962976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).