[(2S,3S)-1-[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidin-2-yl] formate

C24H21F3N6O3 — CID 118697541

IUPAC[(2S,3S)-1-[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidin-2-yl] formate
SMILESC[C@H]1CCCN(c2nc(-c3cc(-c4ccon4)n(Cc4cccc(F)c4F)n3)ncc2F)[C@H]1OC=O
InChIInChI=1S/C24H21F3N6O3/c1-14-4-3-8-32(24(14)35-13-34)23-17(26)11-28-22(29-23)19-10-20(18-7-9-36-31-18)33(30-19)12-15-5-2-6-16(25)21(15)27/h2,5-7,9-11,13-14,24H,3-4,8,12H2,1H3/t14-,24-/m0/s1
InChIKeyWUGNHNWKDTXHND-BSEYFRJRSA-N
MW498.47 g/mol
LogP4.20
Rot. Bonds7

About [(2S,3S)-1-[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidin-2-yl] formate

[(2S,3S)-1-[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidin-2-yl] formate (PubChem CID 118697541) has the molecular formula C24H21F3N6O3 and a molecular weight of 498.47 g/mol. Its IUPAC name is [(2S,3S)-1-[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidin-2-yl] formate.

Molecular Properties

Compound Name[(2S,3S)-1-[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidin-2-yl] formate
PubChem CID118697541
Molecular FormulaC24H21F3N6O3
Molecular Weight498.47 g/mol
Exact Mass498.16
IUPAC Name[(2S,3S)-1-[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidin-2-yl] formate
SMILESC[C@H]1CCCN(c2nc(-c3cc(-c4ccon4)n(Cc4cccc(F)c4F)n3)ncc2F)[C@H]1OC=O
InChIInChI=1S/C24H21F3N6O3/c1-14-4-3-8-32(24(14)35-13-34)23-17(26)11-28-22(29-23)19-10-20(18-7-9-36-31-18)33(30-19)12-15-5-2-6-16(25)21(15)27/h2,5-7,9-11,13-14,24H,3-4,8,12H2,1H3/t14-,24-/m0/s1
InChIKeyWUGNHNWKDTXHND-BSEYFRJRSA-N
XLogP4.20
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1,1,1,3,3,3-Hexafluoro-2-(((5-fluoro-2-(1-((2-fluorophenyl)methyl)-5-(3-isoxazolyl)-1H-pyrazol-3-yl)-4-pyrimidinyl)amino)methyl)-2-propanol
CID 86269973
Olinciguat
CID 90445883
(2S,3R)-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperidine-2-carboxylic acid
CID 90446095
2-(2,3-Difluoro-phenyl)-5-[3-(6-trifluoromethyl-pyridin-3-yl)-isoxazol-5-ylmethyl]-5H-imidazo[4,5-d]pyridazine
CID 57616084
2-[1-[(2-fluorophenyl)methyl]-5-(3-isoxazolyl)-1H-pyrazol-3-yl]-4-pyrimidinamine
CID 68642339
5-Fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-amine
CID 68643387
3-[3-(5-Fluoro-4-methoxypyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
CID 71622289
3-[1-[(2-Fluorophenyl)methyl]-3-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole
CID 86267516
3-[1-[(2-Fluorophenyl)methyl]-3-(5-fluoro-4-piperidin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole
CID 86267517
4-[5-Fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]morpholine
CID 86267518
3-[1-[(2-Fluorophenyl)methyl]-3-(5-fluoro-4-piperazin-1-ylpyrimidin-2-yl)pyrazol-5-yl]-1,2-oxazole
CID 86267519
5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine
CID 86267722

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidin-2-yl] formate?
The IUPAC name of [(2S,3S)-1-[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidin-2-yl] formate (CID 118697541) is [(2S,3S)-1-[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidin-2-yl] formate.
What is the SMILES notation for [(2S,3S)-1-[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidin-2-yl] formate?
The canonical SMILES for [(2S,3S)-1-[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidin-2-yl] formate is C[C@H]1CCCN(c2nc(-c3cc(-c4ccon4)n(Cc4cccc(F)c4F)n3)ncc2F)[C@H]1OC=O.
What is the InChIKey of [(2S,3S)-1-[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidin-2-yl] formate?
The InChIKey is WUGNHNWKDTXHND-BSEYFRJRSA-N. The full InChI is InChI=1S/C24H21F3N6O3/c1-14-4-3-8-32(24(14)35-13-34)23-17(26)11-28-22(29-23)19-10-20(18-7-9-36-31-18)33(30-19)12-15-5-2-6-16(25)21(15)27/h2,5-7,9-11,13-14,24H,3-4,8,12H2,1H3/t14-,24-/m0/s1.
What are the key properties of [(2S,3S)-1-[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidin-2-yl] formate?
[(2S,3S)-1-[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidin-2-yl] formate has a molecular weight of 498.47 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-3-methylpiperidin-2-yl] formate is sourced from PubChem (CID 118697541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).