1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea

C30H30F2N8O4 — CID 135230311

IUPAC1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)[nH]c(=O)n4C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C30H30F2N8O4/c1-17-25(19-14-23-28(33-15-19)38(2)30(42)35-23)37-40(20-7-5-4-6-8-20)27(17)36-29(41)34-24-16-39(11-12-43-3)44-26(24)18-9-10-21(31)22(32)13-18/h4-10,13-15,24,26H,11-12,16H2,1-3H3,(H,35,42)(H2,34,36,41)/t24-,26+/m1/s1
InChIKeyLBTCPHZMYXCQAA-RSXGOPAZSA-N
MW604.62 g/mol
LogP3.83
Rot. Bonds8

About 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 135230311) has the molecular formula C30H30F2N8O4 and a molecular weight of 604.62 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID135230311
Molecular FormulaC30H30F2N8O4
Molecular Weight604.62 g/mol
Exact Mass604.24
IUPAC Name1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)[nH]c(=O)n4C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C30H30F2N8O4/c1-17-25(19-14-23-28(33-15-19)38(2)30(42)35-23)37-40(20-7-5-4-6-8-20)27(17)36-29(41)34-24-16-39(11-12-43-3)44-26(24)18-9-10-21(31)22(32)13-18/h4-10,13-15,24,26H,11-12,16H2,1-3H3,(H,35,42)(H2,34,36,41)/t24-,26+/m1/s1
InChIKeyLBTCPHZMYXCQAA-RSXGOPAZSA-N
XLogP3.83
TPSA131.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.62
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea with MolForge

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Related Compounds

Pyrrolidinyl urea derivative 5
CID 71041284
US10640495, Example I-31
CID 135226209
US10640495, Example I-40
CID 135226234
US10640495, Example I-135
CID 135226276
US10640495, Example I-145
CID 135226281
US10640495, Example I-268
CID 135226329
US10640495, Example I-298
CID 135226351
US10640495, Example I-344
CID 135226370
US10640495, Example I-489
CID 135226424
US10640495, Example I-458
CID 135230373
US10640495, Example I-639
CID 135230381
US10640495, Example I-315
CID 135230580

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea (CID 135230311) is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)[nH]c(=O)n4C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1.
What is the InChIKey of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is LBTCPHZMYXCQAA-RSXGOPAZSA-N. The full InChI is InChI=1S/C30H30F2N8O4/c1-17-25(19-14-23-28(33-15-19)38(2)30(42)35-23)37-40(20-7-5-4-6-8-20)27(17)36-29(41)34-24-16-39(11-12-43-3)44-26(24)18-9-10-21(31)22(32)13-18/h4-10,13-15,24,26H,11-12,16H2,1-3H3,(H,35,42)(H2,34,36,41)/t24-,26+/m1/s1.
What are the key properties of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea?
1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 604.62 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135230311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).