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

C33H37FN10O3 — CID 135226427

IUPAC1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-3-pyrrolidin-1-ylpyrazolo[5,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)c(N3CCCC3)nn4C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C33H37FN10O3/c1-21-28(23-17-25-31(36-19-23)41(2)40-32(25)42-13-7-8-14-42)39-44(24-9-5-4-6-10-24)30(21)38-33(45)37-26-20-43(15-16-46-3)47-29(26)22-11-12-35-27(34)18-22/h4-6,9-12,17-19,26,29H,7-8,13-16,20H2,1-3H3,(H2,37,38,45)/t26-,29+/m1/s1
InChIKeyCCXRJGCPSYQHBG-UHSQPCAPSA-N
MW640.72 g/mol
LogP4.39
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-pyrrolidin-1-ylpyrazolo[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-pyrrolidin-1-ylpyrazolo[5,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 135226427) has the molecular formula C33H37FN10O3 and a molecular weight of 640.72 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-pyrrolidin-1-ylpyrazolo[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-pyrrolidin-1-ylpyrazolo[5,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID135226427
Molecular FormulaC33H37FN10O3
Molecular Weight640.72 g/mol
Exact Mass640.30
IUPAC Name1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-3-pyrrolidin-1-ylpyrazolo[5,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)c(N3CCCC3)nn4C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C33H37FN10O3/c1-21-28(23-17-25-31(36-19-23)41(2)40-32(25)42-13-7-8-14-42)39-44(24-9-5-4-6-10-24)30(21)38-33(45)37-26-20-43(15-16-46-3)47-29(26)22-11-12-35-27(34)18-22/h4-6,9-12,17-19,26,29H,7-8,13-16,20H2,1-3H3,(H2,37,38,45)/t26-,29+/m1/s1
InChIKeyCCXRJGCPSYQHBG-UHSQPCAPSA-N
XLogP4.39
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.72
LogP ≤ 54.39
H-Bond Donors ≤ 52
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-[4-methyl-3-(1-methyl-3-pyrrolidin-1-ylpyrazolo[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-pyrrolidin-1-ylpyrazolo[5,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea (CID 135226427) is 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-3-pyrrolidin-1-ylpyrazolo[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-pyrrolidin-1-ylpyrazolo[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-pyrrolidin-1-ylpyrazolo[5,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)c(N3CCCC3)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-pyrrolidin-1-ylpyrazolo[5,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is CCXRJGCPSYQHBG-UHSQPCAPSA-N. The full InChI is InChI=1S/C33H37FN10O3/c1-21-28(23-17-25-31(36-19-23)41(2)40-32(25)42-13-7-8-14-42)39-44(24-9-5-4-6-10-24)30(21)38-33(45)37-26-20-43(15-16-46-3)47-29(26)22-11-12-35-27(34)18-22/h4-6,9-12,17-19,26,29H,7-8,13-16,20H2,1-3H3,(H2,37,38,45)/t26-,29+/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-pyrrolidin-1-ylpyrazolo[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-pyrrolidin-1-ylpyrazolo[5,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 640.72 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 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-[4-methyl-3-(1-methyl-3-pyrrolidin-1-ylpyrazolo[5,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).