1-[(4R,5S)-5-(5,6-difluoro-3-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

C30H31F2N9O4 — CID 135230525

IUPAC1-[(4R,5S)-5-(5,6-difluoro-3-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](c2cnc(F)c(F)c2)O1
InChIInChI=1S/C30H31F2N9O4/c1-17-25(18-11-21-24(16-42)37-39(2)29(21)34-13-18)38-41(20-7-5-4-6-8-20)28(17)36-30(43)35-23-15-40(9-10-44-3)45-26(23)19-12-22(31)27(32)33-14-19/h4-8,11-14,23,26,42H,9-10,15-16H2,1-3H3,(H2,35,36,43)/t23-,26+/m1/s1
InChIKeyADCBLQGLIJJVQB-BVAGGSTKSA-N
MW619.63 g/mol
LogP3.42
Rot. Bonds9

About 1-[(4R,5S)-5-(5,6-difluoro-3-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-(5,6-difluoro-3-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 135230525) has the molecular formula C30H31F2N9O4 and a molecular weight of 619.63 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(5,6-difluoro-3-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-(5,6-difluoro-3-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 CID135230525
Molecular FormulaC30H31F2N9O4
Molecular Weight619.63 g/mol
Exact Mass619.25
IUPAC Name1-[(4R,5S)-5-(5,6-difluoro-3-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](c2cnc(F)c(F)c2)O1
InChIInChI=1S/C30H31F2N9O4/c1-17-25(18-11-21-24(16-42)37-39(2)29(21)34-13-18)38-41(20-7-5-4-6-8-20)28(17)36-30(43)35-23-15-40(9-10-44-3)45-26(23)19-12-22(31)27(32)33-14-19/h4-8,11-14,23,26,42H,9-10,15-16H2,1-3H3,(H2,35,36,43)/t23-,26+/m1/s1
InChIKeyADCBLQGLIJJVQB-BVAGGSTKSA-N
XLogP3.42
TPSA144.48 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.63
LogP ≤ 53.42
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-(5,6-difluoro-3-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-(5,6-difluoro-3-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 135230525) is 1-[(4R,5S)-5-(5,6-difluoro-3-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-(5,6-difluoro-3-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-(5,6-difluoro-3-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](c2cnc(F)c(F)c2)O1.
What is the InChIKey of 1-[(4R,5S)-5-(5,6-difluoro-3-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 ADCBLQGLIJJVQB-BVAGGSTKSA-N. The full InChI is InChI=1S/C30H31F2N9O4/c1-17-25(18-11-21-24(16-42)37-39(2)29(21)34-13-18)38-41(20-7-5-4-6-8-20)28(17)36-30(43)35-23-15-40(9-10-44-3)45-26(23)19-12-22(31)27(32)33-14-19/h4-8,11-14,23,26,42H,9-10,15-16H2,1-3H3,(H2,35,36,43)/t23-,26+/m1/s1.
What are the key properties of 1-[(4R,5S)-5-(5,6-difluoro-3-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-(5,6-difluoro-3-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 619.63 g/mol, XLogP of 3.42, 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-(5,6-difluoro-3-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 135230525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).