1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(1,2-dimethyl-3-oxopyrazolo[3,4-b]pyridin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea

C30H31F2N9O4 — CID 135226249

IUPAC1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(1,2-dimethyl-3-oxopyrazolo[3,4-b]pyridin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)c(=O)n(C)n4C)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1
InChIInChI=1S/C30H31F2N9O4/c1-17-24(18-12-21-28(34-14-18)38(2)39(3)29(21)42)37-41(20-8-6-5-7-9-20)27(17)36-30(43)35-23-16-40(10-11-44-4)45-25(23)19-13-22(31)26(32)33-15-19/h5-9,12-15,23,25H,10-11,16H2,1-4H3,(H2,35,36,43)/t23-,25+/m1/s1
InChIKeyBYMSMDPNJLLRQL-NOZRDPDXSA-N
MW619.63 g/mol
LogP3.23
Rot. Bonds8

About 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(1,2-dimethyl-3-oxopyrazolo[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-(1,2-dimethyl-3-oxopyrazolo[3,4-b]pyridin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea (PubChem CID 135226249) 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-(1,2-dimethyl-3-oxopyrazolo[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-(1,2-dimethyl-3-oxopyrazolo[3,4-b]pyridin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
PubChem CID135226249
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-(1,2-dimethyl-3-oxopyrazolo[3,4-b]pyridin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)c(=O)n(C)n4C)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1
InChIInChI=1S/C30H31F2N9O4/c1-17-24(18-12-21-28(34-14-18)38(2)39(3)29(21)42)37-41(20-8-6-5-7-9-20)27(17)36-30(43)35-23-16-40(10-11-44-4)45-25(23)19-13-22(31)26(32)33-15-19/h5-9,12-15,23,25H,10-11,16H2,1-4H3,(H2,35,36,43)/t23-,25+/m1/s1
InChIKeyBYMSMDPNJLLRQL-NOZRDPDXSA-N
XLogP3.23
TPSA133.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.63
LogP ≤ 53.23
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-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(1,2-dimethyl-3-oxopyrazolo[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-(1,2-dimethyl-3-oxopyrazolo[3,4-b]pyridin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea (CID 135226249) is 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(1,2-dimethyl-3-oxopyrazolo[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-(1,2-dimethyl-3-oxopyrazolo[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-(1,2-dimethyl-3-oxopyrazolo[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(=O)n(C)n4C)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-(1,2-dimethyl-3-oxopyrazolo[3,4-b]pyridin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea?
The InChIKey is BYMSMDPNJLLRQL-NOZRDPDXSA-N. The full InChI is InChI=1S/C30H31F2N9O4/c1-17-24(18-12-21-28(34-14-18)38(2)39(3)29(21)42)37-41(20-8-6-5-7-9-20)27(17)36-30(43)35-23-16-40(10-11-44-4)45-25(23)19-13-22(31)26(32)33-15-19/h5-9,12-15,23,25H,10-11,16H2,1-4H3,(H2,35,36,43)/t23-,25+/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-(1,2-dimethyl-3-oxopyrazolo[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-(1,2-dimethyl-3-oxopyrazolo[3,4-b]pyridin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea has a molecular weight of 619.63 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 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-(1,2-dimethyl-3-oxopyrazolo[3,4-b]pyridin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).