1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-(hydroxymethyl)-1-methylpyrazolo[3,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea

C30H32FN9O4 — CID 135226398

IUPAC1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-(hydroxymethyl)-1-methylpyrazolo[3,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)c(CO)nn4C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C30H32FN9O4/c1-18-26(20-13-22-24(17-41)36-38(2)29(22)33-15-20)37-40(21-7-5-4-6-8-21)28(18)35-30(42)34-23-16-39(11-12-43-3)44-27(23)19-9-10-32-25(31)14-19/h4-10,13-15,23,27,41H,11-12,16-17H2,1-3H3,(H2,34,35,42)/t23-,27+/m1/s1
InChIKeyJXLPJRGQKWNXDN-KCWPFWIISA-N
MW601.64 g/mol
LogP3.28
Rot. Bonds9

About 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-(hydroxymethyl)-1-methylpyrazolo[3,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea

1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-(hydroxymethyl)-1-methylpyrazolo[3,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 135226398) has the molecular formula C30H32FN9O4 and a molecular weight of 601.64 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-(hydroxymethyl)-1-methylpyrazolo[3,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-(hydroxymethyl)-1-methylpyrazolo[3,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID135226398
Molecular FormulaC30H32FN9O4
Molecular Weight601.64 g/mol
Exact Mass601.26
IUPAC Name1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-(hydroxymethyl)-1-methylpyrazolo[3,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)c(CO)nn4C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C30H32FN9O4/c1-18-26(20-13-22-24(17-41)36-38(2)29(22)33-15-20)37-40(21-7-5-4-6-8-21)28(18)35-30(42)34-23-16-39(11-12-43-3)44-27(23)19-9-10-32-25(31)14-19/h4-10,13-15,23,27,41H,11-12,16-17H2,1-3H3,(H2,34,35,42)/t23-,27+/m1/s1
InChIKeyJXLPJRGQKWNXDN-KCWPFWIISA-N
XLogP3.28
TPSA144.48 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.64
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-(hydroxymethyl)-1-methylpyrazolo[3,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-(hydroxymethyl)-1-methylpyrazolo[3,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea (CID 135226398) is 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-(hydroxymethyl)-1-methylpyrazolo[3,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-(hydroxymethyl)-1-methylpyrazolo[3,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-(hydroxymethyl)-1-methylpyrazolo[3,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)c(CO)nn4C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1.
What is the InChIKey of 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-(hydroxymethyl)-1-methylpyrazolo[3,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is JXLPJRGQKWNXDN-KCWPFWIISA-N. The full InChI is InChI=1S/C30H32FN9O4/c1-18-26(20-13-22-24(17-41)36-38(2)29(22)33-15-20)37-40(21-7-5-4-6-8-21)28(18)35-30(42)34-23-16-39(11-12-43-3)44-27(23)19-9-10-32-25(31)14-19/h4-10,13-15,23,27,41H,11-12,16-17H2,1-3H3,(H2,34,35,42)/t23-,27+/m1/s1.
What are the key properties of 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-(hydroxymethyl)-1-methylpyrazolo[3,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea?
1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-(hydroxymethyl)-1-methylpyrazolo[3,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 601.64 g/mol, XLogP of 3.28, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-(hydroxymethyl)-1-methylpyrazolo[3,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).