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

C35H41FN10O3 — CID 145228491

IUPAC1-[[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]methyl]-3-[4-methyl-3-[1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](CNC(=O)Nc2c(C)c(-c3cnc4c(c3)c(CN3CCCC3)nn4C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C35H41FN10O3/c1-23-31(25-17-28-29(22-44-13-7-8-14-44)41-43(2)34(28)38-19-25)42-46(27-9-5-4-6-10-27)33(23)40-35(47)39-20-26-21-45(15-16-48-3)49-32(26)24-11-12-37-30(36)18-24/h4-6,9-12,17-19,26,32H,7-8,13-16,20-22H2,1-3H3,(H2,39,40,47)/t26-,32+/m1/s1
InChIKeyLTJGHSPBJRVQRV-DICHSLLOSA-N
MW668.78 g/mol
LogP4.63
Rot. Bonds11

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

1-[[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]methyl]-3-[4-methyl-3-[1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea (PubChem CID 145228491) has the molecular formula C35H41FN10O3 and a molecular weight of 668.78 g/mol. Its IUPAC name is 1-[[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]methyl]-3-[4-methyl-3-[1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]methyl]-3-[4-methyl-3-[1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea
PubChem CID145228491
Molecular FormulaC35H41FN10O3
Molecular Weight668.78 g/mol
Exact Mass668.33
IUPAC Name1-[[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]methyl]-3-[4-methyl-3-[1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](CNC(=O)Nc2c(C)c(-c3cnc4c(c3)c(CN3CCCC3)nn4C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C35H41FN10O3/c1-23-31(25-17-28-29(22-44-13-7-8-14-44)41-43(2)34(28)38-19-25)42-46(27-9-5-4-6-10-27)33(23)40-35(47)39-20-26-21-45(15-16-48-3)49-32(26)24-11-12-37-30(36)18-24/h4-6,9-12,17-19,26,32H,7-8,13-16,20-22H2,1-3H3,(H2,39,40,47)/t26-,32+/m1/s1
InChIKeyLTJGHSPBJRVQRV-DICHSLLOSA-N
XLogP4.63
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.78
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]methyl]-3-[4-methyl-3-[1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea with MolForge

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Related Compounds

Pyrrolidinyl urea derivative 13
CID 71471488
US10640495, Example I-40
CID 135226234
US10640495, Example I-135
CID 135226276
US10640495, Example I-145
CID 135226281
US10640495, Example I-298
CID 135226351
US10640495, Example I-489
CID 135226424
US10640495, Example I-258
CID 135230729
1-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 92044679
US10640495, Example I-78
CID 135226247
US10640495, Example I-93
CID 135226257
US10640495, Example I-97
CID 135226259
US10640495, Example I-99
CID 135226261

Frequently Asked Questions

What is the IUPAC name of 1-[[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]methyl]-3-[4-methyl-3-[1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]methyl]-3-[4-methyl-3-[1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea (CID 145228491) is 1-[[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]methyl]-3-[4-methyl-3-[1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]methyl]-3-[4-methyl-3-[1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]methyl]-3-[4-methyl-3-[1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](CNC(=O)Nc2c(C)c(-c3cnc4c(c3)c(CN3CCCC3)nn4C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1.
What is the InChIKey of 1-[[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]methyl]-3-[4-methyl-3-[1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea?
The InChIKey is LTJGHSPBJRVQRV-DICHSLLOSA-N. The full InChI is InChI=1S/C35H41FN10O3/c1-23-31(25-17-28-29(22-44-13-7-8-14-44)41-43(2)34(28)38-19-25)42-46(27-9-5-4-6-10-27)33(23)40-35(47)39-20-26-21-45(15-16-48-3)49-32(26)24-11-12-37-30(36)18-24/h4-6,9-12,17-19,26,32H,7-8,13-16,20-22H2,1-3H3,(H2,39,40,47)/t26-,32+/m1/s1.
What are the key properties of 1-[[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]methyl]-3-[4-methyl-3-[1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea?
1-[[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]methyl]-3-[4-methyl-3-[1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea has a molecular weight of 668.78 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4R,5R)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]methyl]-3-[4-methyl-3-[1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 145228491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).