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

C25H23ClFN5O3 — CID 135138574

IUPAC3-chloro-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(Cl)c1-c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C25H23ClFN5O3/c1-35-22(14-33)20(13-23-28-10-3-11-29-23)30-25(34)17-4-2-5-18(26)24(17)21-12-19(31-32-21)15-6-8-16(27)9-7-15/h2-12,20,22,33H,13-14H2,1H3,(H,30,34)(H,31,32)/t20-,22+/m1/s1
InChIKeyRSDYYQVTANUKNH-IRLDBZIGSA-N
MW495.94 g/mol
LogP3.67
Rot. Bonds9

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

3-chloro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3R)-4-hydroxy-3-methoxy-1-pyrimidin-2-ylbutan-2-yl]benzamide (PubChem CID 135138574) has the molecular formula C25H23ClFN5O3 and a molecular weight of 495.94 g/mol. Its IUPAC name is 3-chloro-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-chloro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3R)-4-hydroxy-3-methoxy-1-pyrimidin-2-ylbutan-2-yl]benzamide
PubChem CID135138574
Molecular FormulaC25H23ClFN5O3
Molecular Weight495.94 g/mol
Exact Mass495.15
IUPAC Name3-chloro-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(Cl)c1-c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C25H23ClFN5O3/c1-35-22(14-33)20(13-23-28-10-3-11-29-23)30-25(34)17-4-2-5-18(26)24(17)21-12-19(31-32-21)15-6-8-16(27)9-7-15/h2-12,20,22,33H,13-14H2,1H3,(H,30,34)(H,31,32)/t20-,22+/m1/s1
InChIKeyRSDYYQVTANUKNH-IRLDBZIGSA-N
XLogP3.67
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.94
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-chloro-N-[(3S)-3-fluoro-4-hydroxy-1-pyridin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 145217801
3-chloro-N-[(2S)-1,3-dihydroxy-1-pyridin-2-ylpropan-2-yl]-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 135138545
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
N-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-pyridin-2-ylbutan-2-yl]-3-chloro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
CID 140879261
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
2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-3-(hydroxymethyl)-N-[(2R)-1-hydroxy-3-pyridin-2-ylpropan-2-yl]benzamide
CID 135138289
methyl (2R)-2-[[2-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-fluorobenzoyl]amino]-3-pyridin-2-ylpropanoate
CID 140879462
3-chloro-N-[(2R,3S)-3-fluoro-4-hydroxy-1-pyrimidin-2-ylbutan-2-yl]-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzamide
CID 147176505

Frequently Asked Questions

What is the IUPAC name of 3-chloro-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-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) is 3-chloro-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-chloro-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-chloro-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(Cl)c1-c1cc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of 3-chloro-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 RSDYYQVTANUKNH-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H23ClFN5O3/c1-35-22(14-33)20(13-23-28-10-3-11-29-23)30-25(34)17-4-2-5-18(26)24(17)21-12-19(31-32-21)15-6-8-16(27)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-chloro-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-[(2R,3R)-4-hydroxy-3-methoxy-1-pyrimidin-2-ylbutan-2-yl]benzamide?
3-chloro-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 495.94 g/mol, XLogP of 3.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-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 135138574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).