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

C30H31FN8O4 — CID 135226344

IUPAC1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)CC(=O)N4C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C30H31FN8O4/c1-18-26(21-13-20-15-25(40)37(2)29(20)33-16-21)36-39(22-7-5-4-6-8-22)28(18)35-30(41)34-23-17-38(11-12-42-3)43-27(23)19-9-10-32-24(31)14-19/h4-10,13-14,16,23,27H,11-12,15,17H2,1-3H3,(H2,34,35,41)/t23-,27+/m1/s1
InChIKeyDYPGPHXTTOUGHU-KCWPFWIISA-N
MW586.63 g/mol
LogP3.42
Rot. Bonds8

About 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2-oxo-3H-pyrrolo[2,3-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-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 135226344) has the molecular formula C30H31FN8O4 and a molecular weight of 586.63 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-2-oxo-3H-pyrrolo[2,3-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-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID135226344
Molecular FormulaC30H31FN8O4
Molecular Weight586.63 g/mol
Exact Mass586.25
IUPAC Name1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)CC(=O)N4C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C30H31FN8O4/c1-18-26(21-13-20-15-25(40)37(2)29(20)33-16-21)36-39(22-7-5-4-6-8-22)28(18)35-30(41)34-23-17-38(11-12-42-3)43-27(23)19-9-10-32-24(31)14-19/h4-10,13-14,16,23,27H,11-12,15,17H2,1-3H3,(H2,34,35,41)/t23-,27+/m1/s1
InChIKeyDYPGPHXTTOUGHU-KCWPFWIISA-N
XLogP3.42
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.63
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-2-oxo-3H-pyrrolo[2,3-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-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea (CID 135226344) is 1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2-oxo-3H-pyrrolo[2,3-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-2-oxo-3H-pyrrolo[2,3-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-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)CC(=O)N4C)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-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is DYPGPHXTTOUGHU-KCWPFWIISA-N. The full InChI is InChI=1S/C30H31FN8O4/c1-18-26(21-13-20-15-25(40)37(2)29(20)33-16-21)36-39(22-7-5-4-6-8-22)28(18)35-30(41)34-23-17-38(11-12-42-3)43-27(23)19-9-10-32-24(31)14-19/h4-10,13-14,16,23,27H,11-12,15,17H2,1-3H3,(H2,34,35,41)/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-[4-methyl-3-(1-methyl-2-oxo-3H-pyrrolo[2,3-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-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 586.63 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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-2-oxo-3H-pyrrolo[2,3-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).