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

C32H30F2N10O2 — CID 135230315

IUPAC1-[(4R,5S)-5-(3,4-difluorophenyl)-2-[(1-methylpyrazol-4-yl)methyl]-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(Cc2cnn(C)c2)O[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C32H30F2N10O2/c1-19-28(22-11-23-15-37-42(3)31(23)35-14-22)40-44(24-7-5-4-6-8-24)30(19)39-32(45)38-27-18-43(17-20-13-36-41(2)16-20)46-29(27)21-9-10-25(33)26(34)12-21/h4-16,27,29H,17-18H2,1-3H3,(H2,38,39,45)/t27-,29+/m1/s1
InChIKeyPIBYRAOZZUOCJS-PXJZQJOASA-N
MW624.66 g/mol
LogP4.82
Rot. Bonds7

About 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-[(1-methylpyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 135230315) has the molecular formula C32H30F2N10O2 and a molecular weight of 624.66 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-[(1-methylpyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID135230315
Molecular FormulaC32H30F2N10O2
Molecular Weight624.66 g/mol
Exact Mass624.25
IUPAC Name1-[(4R,5S)-5-(3,4-difluorophenyl)-2-[(1-methylpyrazol-4-yl)methyl]-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(Cc2cnn(C)c2)O[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C32H30F2N10O2/c1-19-28(22-11-23-15-37-42(3)31(23)35-14-22)40-44(24-7-5-4-6-8-24)30(19)39-32(45)38-27-18-43(17-20-13-36-41(2)16-20)46-29(27)21-9-10-25(33)26(34)12-21/h4-16,27,29H,17-18H2,1-3H3,(H2,38,39,45)/t27-,29+/m1/s1
InChIKeyPIBYRAOZZUOCJS-PXJZQJOASA-N
XLogP4.82
TPSA119.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.66
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-[(1-methylpyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea (CID 135230315) is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-[(1-methylpyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-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(Cc2cnn(C)c2)O[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-[(1-methylpyrazol-4-yl)methyl]-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 PIBYRAOZZUOCJS-PXJZQJOASA-N. The full InChI is InChI=1S/C32H30F2N10O2/c1-19-28(22-11-23-15-37-42(3)31(23)35-14-22)40-44(24-7-5-4-6-8-24)30(19)39-32(45)38-27-18-43(17-20-13-36-41(2)16-20)46-29(27)21-9-10-25(33)26(34)12-21/h4-16,27,29H,17-18H2,1-3H3,(H2,38,39,45)/t27-,29+/m1/s1.
What are the key properties of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-[(1-methylpyrazol-4-yl)methyl]-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-[(1-methylpyrazol-4-yl)methyl]-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 624.66 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-[(1-methylpyrazol-4-yl)methyl]-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 135230315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).