1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea

C29H25F5N8O2 — CID 135226354

IUPAC1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1c(-c2cnc3c(cnn3C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(CC(F)(F)F)O[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C29H25F5N8O2/c1-16-24(18-10-19-13-36-40(2)27(19)35-12-18)39-42(20-6-4-3-5-7-20)26(16)38-28(43)37-23-14-41(15-29(32,33)34)44-25(23)17-8-9-21(30)22(31)11-17/h3-13,23,25H,14-15H2,1-2H3,(H2,37,38,43)/t23-,25+/m1/s1
InChIKeyOYHMDHRVCAGIPP-NOZRDPDXSA-N
MW612.56 g/mol
LogP5.45
Rot. Bonds6

About 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 135226354) has the molecular formula C29H25F5N8O2 and a molecular weight of 612.56 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID135226354
Molecular FormulaC29H25F5N8O2
Molecular Weight612.56 g/mol
Exact Mass612.20
IUPAC Name1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1c(-c2cnc3c(cnn3C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(CC(F)(F)F)O[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C29H25F5N8O2/c1-16-24(18-10-19-13-36-40(2)27(19)35-12-18)39-42(20-6-4-3-5-7-20)26(16)38-28(43)37-23-14-41(15-29(32,33)34)44-25(23)17-8-9-21(30)22(31)11-17/h3-13,23,25H,14-15H2,1-2H3,(H2,37,38,43)/t23-,25+/m1/s1
InChIKeyOYHMDHRVCAGIPP-NOZRDPDXSA-N
XLogP5.45
TPSA102.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.56
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea (CID 135226354) is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea is Cc1c(-c2cnc3c(cnn3C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(CC(F)(F)F)O[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is OYHMDHRVCAGIPP-NOZRDPDXSA-N. The full InChI is InChI=1S/C29H25F5N8O2/c1-16-24(18-10-19-13-36-40(2)27(19)35-12-18)39-42(20-6-4-3-5-7-20)26(16)38-28(43)37-23-14-41(15-29(32,33)34)44-25(23)17-8-9-21(30)22(31)11-17/h3-13,23,25H,14-15H2,1-2H3,(H2,37,38,43)/t23-,25+/m1/s1.
What are the key properties of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea?
1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 612.56 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).