3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3R)-4-hydroxy-3-methoxy-1-pyrimidin-2-ylbutan-2-yl]benzamide

C25H23F2N5O3 — CID 135138287

IUPAC3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3R)-4-hydroxy-3-methoxy-1-pyrimidin-2-ylbutan-2-yl]benzamide
SMILESCO[C@@H](CO)[C@@H](Cc1ncccn1)NC(=O)c1cccc(F)c1-c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C25H23F2N5O3/c1-35-22(14-33)20(13-23-28-10-3-11-29-23)30-25(34)17-4-2-5-18(27)24(17)21-12-19(31-32-21)15-6-8-16(26)9-7-15/h2-12,20,22,33H,13-14H2,1H3,(H,30,34)(H,31,32)/t20-,22+/m1/s1
InChIKeyYFXMYARXBPYZJU-IRLDBZIGSA-N
MW479.49 g/mol
LogP3.16
Rot. Bonds9

About 3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3R)-4-hydroxy-3-methoxy-1-pyrimidin-2-ylbutan-2-yl]benzamide

3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3R)-4-hydroxy-3-methoxy-1-pyrimidin-2-ylbutan-2-yl]benzamide (PubChem CID 135138287) has the molecular formula C25H23F2N5O3 and a molecular weight of 479.49 g/mol. Its IUPAC name is 3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3R)-4-hydroxy-3-methoxy-1-pyrimidin-2-ylbutan-2-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3R)-4-hydroxy-3-methoxy-1-pyrimidin-2-ylbutan-2-yl]benzamide
PubChem CID135138287
Molecular FormulaC25H23F2N5O3
Molecular Weight479.49 g/mol
Exact Mass479.18
IUPAC Name3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3R)-4-hydroxy-3-methoxy-1-pyrimidin-2-ylbutan-2-yl]benzamide
SMILESCO[C@@H](CO)[C@@H](Cc1ncccn1)NC(=O)c1cccc(F)c1-c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C25H23F2N5O3/c1-35-22(14-33)20(13-23-28-10-3-11-29-23)30-25(34)17-4-2-5-18(27)24(17)21-12-19(31-32-21)15-6-8-16(26)9-7-15/h2-12,20,22,33H,13-14H2,1H3,(H,30,34)(H,31,32)/t20-,22+/m1/s1
InChIKeyYFXMYARXBPYZJU-IRLDBZIGSA-N
XLogP3.16
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3R)-4-hydroxy-3-methoxy-1-pyrimidin-2-ylbutan-2-yl]benzamide
CID 135138574
3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3S)-4-hydroxy-3-methoxy-1-(1,3-thiazol-4-yl)butan-2-yl]benzamide
CID 135138692
N-[(2R)-3-ethoxy-4-hydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 145217560
N-[(2S,3S)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 135138104
N-[(2R,3R)-3,4-dihydroxy-1-pyridin-2-ylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 135138633
3-fluoro-N-[(2R,3S)-4-fluoro-3-methoxy-1-pyrazol-1-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 135138664
N-[(2R,3S)-3,4-dihydroxy-1-phenylbutan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 135138062
3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R)-4-hydroxy-1-pyridin-2-ylbutan-2-yl]benzamide
CID 135137981
3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-(4-hydroxy-1-pyridin-2-ylbutan-2-yl)benzamide
CID 135138691
3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R)-1-hydroxy-3-pyrazin-2-ylpropan-2-yl]benzamide
CID 135132968
N-[(2S,4S)-4,5-dihydroxy-1-pyridin-2-ylpentan-2-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 135138722
N-[(2R,3R)-1,2-dihydroxy-4-pyridin-2-ylpentan-3-yl]-3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 135138486

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3R)-4-hydroxy-3-methoxy-1-pyrimidin-2-ylbutan-2-yl]benzamide?
The IUPAC name of 3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3R)-4-hydroxy-3-methoxy-1-pyrimidin-2-ylbutan-2-yl]benzamide (CID 135138287) is 3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3R)-4-hydroxy-3-methoxy-1-pyrimidin-2-ylbutan-2-yl]benzamide.
What is the SMILES notation for 3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3R)-4-hydroxy-3-methoxy-1-pyrimidin-2-ylbutan-2-yl]benzamide?
The canonical SMILES for 3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3R)-4-hydroxy-3-methoxy-1-pyrimidin-2-ylbutan-2-yl]benzamide is CO[C@@H](CO)[C@@H](Cc1ncccn1)NC(=O)c1cccc(F)c1-c1cc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of 3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3R)-4-hydroxy-3-methoxy-1-pyrimidin-2-ylbutan-2-yl]benzamide?
The InChIKey is YFXMYARXBPYZJU-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H23F2N5O3/c1-35-22(14-33)20(13-23-28-10-3-11-29-23)30-25(34)17-4-2-5-18(27)24(17)21-12-19(31-32-21)15-6-8-16(26)9-7-15/h2-12,20,22,33H,13-14H2,1H3,(H,30,34)(H,31,32)/t20-,22+/m1/s1.
What are the key properties of 3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3R)-4-hydroxy-3-methoxy-1-pyrimidin-2-ylbutan-2-yl]benzamide?
3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3R)-4-hydroxy-3-methoxy-1-pyrimidin-2-ylbutan-2-yl]benzamide has a molecular weight of 479.49 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3R)-4-hydroxy-3-methoxy-1-pyrimidin-2-ylbutan-2-yl]benzamide is sourced from PubChem (CID 135138287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).