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

C30H30F2N8O3 — CID 135230657

IUPAC1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methylimidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)ncn4C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C30H30F2N8O3/c1-18-26(20-14-24-29(33-15-20)38(2)17-34-24)37-40(21-7-5-4-6-8-21)28(18)36-30(41)35-25-16-39(11-12-42-3)43-27(25)19-9-10-22(31)23(32)13-19/h4-10,13-15,17,25,27H,11-12,16H2,1-3H3,(H2,35,36,41)/t25-,27+/m1/s1
InChIKeyIRFLSNYIDZHMBG-VPUSJEBWSA-N
MW588.62 g/mol
LogP4.53
Rot. Bonds8

About 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methylimidazo[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-methylimidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 135230657) has the molecular formula C30H30F2N8O3 and a molecular weight of 588.62 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-methylimidazo[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-methylimidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID135230657
Molecular FormulaC30H30F2N8O3
Molecular Weight588.62 g/mol
Exact Mass588.24
IUPAC Name1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methylimidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)ncn4C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C30H30F2N8O3/c1-18-26(20-14-24-29(33-15-20)38(2)17-34-24)37-40(21-7-5-4-6-8-21)28(18)36-30(41)35-25-16-39(11-12-42-3)43-27(25)19-9-10-22(31)23(32)13-19/h4-10,13-15,17,25,27H,11-12,16H2,1-3H3,(H2,35,36,41)/t25-,27+/m1/s1
InChIKeyIRFLSNYIDZHMBG-VPUSJEBWSA-N
XLogP4.53
TPSA111.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.62
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-methylimidazo[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-methylimidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea (CID 135230657) is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methylimidazo[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-methylimidazo[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-methylimidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)ncn4C)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-methylimidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is IRFLSNYIDZHMBG-VPUSJEBWSA-N. The full InChI is InChI=1S/C30H30F2N8O3/c1-18-26(20-14-24-29(33-15-20)38(2)17-34-24)37-40(21-7-5-4-6-8-21)28(18)36-30(41)35-25-16-39(11-12-42-3)43-27(25)19-9-10-22(31)23(32)13-19/h4-10,13-15,17,25,27H,11-12,16H2,1-3H3,(H2,35,36,41)/t25-,27+/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-methylimidazo[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-methylimidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 588.62 g/mol, XLogP of 4.53, 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-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methylimidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135230657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).