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

C35H40FN11O4 — CID 135226378

IUPAC1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazolo[5,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)c(C(=O)N3CCN(C)CC3)nn4C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C35H40FN11O4/c1-22-29(24-18-26-30(41-44(3)33(26)38-20-24)34(48)45-14-12-43(2)13-15-45)42-47(25-8-6-5-7-9-25)32(22)40-35(49)39-27-21-46(16-17-50-4)51-31(27)23-10-11-37-28(36)19-23/h5-11,18-20,27,31H,12-17,21H2,1-4H3,(H2,39,40,49)/t27-,31+/m1/s1
InChIKeyWQMHADMTEOYWRO-JOMNFKBKSA-N
MW697.78 g/mol
LogP3.18
Rot. Bonds9

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

1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazolo[5,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea (PubChem CID 135226378) has the molecular formula C35H40FN11O4 and a molecular weight of 697.78 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazolo[5,4-b]pyridin-5-yl]-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-[4-methyl-3-[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazolo[5,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea
PubChem CID135226378
Molecular FormulaC35H40FN11O4
Molecular Weight697.78 g/mol
Exact Mass697.32
IUPAC Name1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazolo[5,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)c(C(=O)N3CCN(C)CC3)nn4C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C35H40FN11O4/c1-22-29(24-18-26-30(41-44(3)33(26)38-20-24)34(48)45-14-12-43(2)13-15-45)42-47(25-8-6-5-7-9-25)32(22)40-35(49)39-27-21-46(16-17-50-4)51-31(27)23-10-11-37-28(36)19-23/h5-11,18-20,27,31H,12-17,21H2,1-4H3,(H2,39,40,49)/t27-,31+/m1/s1
InChIKeyWQMHADMTEOYWRO-JOMNFKBKSA-N
XLogP3.18
TPSA147.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.78
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-[4-methyl-3-[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazolo[5,4-b]pyridin-5-yl]-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-[4-methyl-3-[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazolo[5,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea (CID 135226378) is 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazolo[5,4-b]pyridin-5-yl]-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-[4-methyl-3-[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazolo[5,4-b]pyridin-5-yl]-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-[4-methyl-3-[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazolo[5,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)c(C(=O)N3CCN(C)CC3)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-[4-methyl-3-[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazolo[5,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea?
The InChIKey is WQMHADMTEOYWRO-JOMNFKBKSA-N. The full InChI is InChI=1S/C35H40FN11O4/c1-22-29(24-18-26-30(41-44(3)33(26)38-20-24)34(48)45-14-12-43(2)13-15-45)42-47(25-8-6-5-7-9-25)32(22)40-35(49)39-27-21-46(16-17-50-4)51-31(27)23-10-11-37-28(36)19-23/h5-11,18-20,27,31H,12-17,21H2,1-4H3,(H2,39,40,49)/t27-,31+/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-[4-methyl-3-[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazolo[5,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea?
1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazolo[5,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea has a molecular weight of 697.78 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 12 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-[4-methyl-3-[1-methyl-3-(4-methylpiperazine-1-carbonyl)pyrazolo[5,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).