3-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]sulfanylethanol;2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol

C57H45ClF5N15O6S3 — CID 157353334

IUPAC3-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]sulfanylethanol;2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol
SMILESFc1ccccc1Cn1nc(-c2ncc(F)c(Cl)n2)cc1-c1ccon1.OCCSc1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)nc1SCCO.OCCSc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C21H20FN5O3S2.C19H15F2N5O2S.C17H10ClF2N5O/c22-15-4-2-1-3-14(15)13-27-18(16-5-8-30-26-16)11-17(25-27)20-23-12-19(31-9-6-28)21(24-20)32-10-7-29;20-13-4-2-1-3-12(13)11-26-17(15-5-7-28-25-15)9-16(24-26)18-22-10-14(21)19(23-18)29-8-6-27;18-16-12(20)8-21-17(22-16)14-7-15(13-5-6-26-24-13)25(23-14)9-10-3-1-2-4-11(10)19/h1-5,8,11-12,28-29H,6-7,9-10,13H2;1-5,7,9-10,27H,6,8,11H2;1-8H,9H2
InChIKeyBHUCQLHCQSBWKF-UHFFFAOYSA-N
MW1262.73 g/mol
LogP10.73
Rot. Bonds21

About 3-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]sulfanylethanol;2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol

3-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]sulfanylethanol;2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol (PubChem CID 157353334) has the molecular formula C57H45ClF5N15O6S3 and a molecular weight of 1262.73 g/mol. Its IUPAC name is 3-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]sulfanylethanol;2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol.

Molecular Properties

Compound Name3-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]sulfanylethanol;2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol
PubChem CID157353334
Molecular FormulaC57H45ClF5N15O6S3
Molecular Weight1262.73 g/mol
Exact Mass1261.24
IUPAC Name3-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]sulfanylethanol;2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol
SMILESFc1ccccc1Cn1nc(-c2ncc(F)c(Cl)n2)cc1-c1ccon1.OCCSc1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)nc1SCCO.OCCSc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C21H20FN5O3S2.C19H15F2N5O2S.C17H10ClF2N5O/c22-15-4-2-1-3-14(15)13-27-18(16-5-8-30-26-16)11-17(25-27)20-23-12-19(31-9-6-28)21(24-20)32-10-7-29;20-13-4-2-1-3-12(13)11-26-17(15-5-7-28-25-15)9-16(24-26)18-22-10-14(21)19(23-18)29-8-6-27;18-16-12(20)8-21-17(22-16)14-7-15(13-5-6-26-24-13)25(23-14)9-10-3-1-2-4-11(10)19/h1-5,8,11-12,28-29H,6-7,9-10,13H2;1-5,7,9-10,27H,6,8,11H2;1-8H,9H2
InChIKeyBHUCQLHCQSBWKF-UHFFFAOYSA-N
XLogP10.73
TPSA269.58 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001262.73
LogP ≤ 510.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Analyze 3-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]sulfanylethanol;2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]sulfanylethanol;2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol?
The IUPAC name of 3-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]sulfanylethanol;2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol (CID 157353334) is 3-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]sulfanylethanol;2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol.
What is the SMILES notation for 3-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]sulfanylethanol;2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol?
The canonical SMILES for 3-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]sulfanylethanol;2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol is Fc1ccccc1Cn1nc(-c2ncc(F)c(Cl)n2)cc1-c1ccon1.OCCSc1cnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)nc1SCCO.OCCSc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.
What is the InChIKey of 3-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]sulfanylethanol;2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol?
The InChIKey is BHUCQLHCQSBWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3S2.C19H15F2N5O2S.C17H10ClF2N5O/c22-15-4-2-1-3-14(15)13-27-18(16-5-8-30-26-16)11-17(25-27)20-23-12-19(31-9-6-28)21(24-20)32-10-7-29;20-13-4-2-1-3-12(13)11-26-17(15-5-7-28-25-15)9-16(24-26)18-22-10-14(21)19(23-18)29-8-6-27;18-16-12(20)8-21-17(22-16)14-7-15(13-5-6-26-24-13)25(23-14)9-10-3-1-2-4-11(10)19/h1-5,8,11-12,28-29H,6-7,9-10,13H2;1-5,7,9-10,27H,6,8,11H2;1-8H,9H2.
What are the key properties of 3-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]sulfanylethanol;2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol?
3-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]sulfanylethanol;2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol has a molecular weight of 1262.73 g/mol, XLogP of 10.73, 21 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-5-fluoropyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]sulfanylethanol;2-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-4-(2-hydroxyethylsulfanyl)pyrimidin-5-yl]sulfanylethanol is sourced from PubChem (CID 157353334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).