1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea

C24H27F2N5O3 — CID 135226429

IUPAC1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C24H27F2N5O3/c1-15-16(2)29-31(18-7-5-4-6-8-18)23(15)28-24(32)27-21-14-30(11-12-33-3)34-22(21)17-9-10-19(25)20(26)13-17/h4-10,13,21-22H,11-12,14H2,1-3H3,(H2,27,28,32)/t21-,22+/m1/s1
InChIKeyAWEZUAMJFKWCKE-YADHBBJMSA-N
MW471.51 g/mol
LogP3.89
Rot. Bonds7

About 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea (PubChem CID 135226429) has the molecular formula C24H27F2N5O3 and a molecular weight of 471.51 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea
PubChem CID135226429
Molecular FormulaC24H27F2N5O3
Molecular Weight471.51 g/mol
Exact Mass471.21
IUPAC Name1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C24H27F2N5O3/c1-15-16(2)29-31(18-7-5-4-6-8-18)23(15)28-24(32)27-21-14-30(11-12-33-3)34-22(21)17-9-10-19(25)20(26)13-17/h4-10,13,21-22H,11-12,14H2,1-3H3,(H2,27,28,32)/t21-,22+/m1/s1
InChIKeyAWEZUAMJFKWCKE-YADHBBJMSA-N
XLogP3.89
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[2-(hydroxymethyl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
CID 135230308
5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxylic acid
CID 135226305
1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(3-imidazo[1,2-a]pyridin-6-yl-4-methyl-1-phenylpyrazol-5-yl)urea
CID 135230467
1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]urea
CID 135226363
5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N,1-dimethyl-2-oxopyridine-3-carboxamide
CID 135230316
1-[(4R,5S)-5-(3,4-difluorophenyl)-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 135226303
1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyltriazolo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea
CID 135230679
1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1-methylpyrazolo[5,4-b]pyridin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
CID 135226351
1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[3-(5,6-dimethoxy-3-pyridinyl)-4-methyl-1-phenylpyrazol-5-yl]urea
CID 135230783
1-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methyl-2-oxo-4-pyridinyl)-1-phenylpyrazol-5-yl]urea
CID 135230633
5-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3-fluoropyridine-2-carboxamide
CID 135230744
4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-hydroxypyridine-2-carboxamide
CID 137301394

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-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea?
The IUPAC name of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea (CID 135226429) is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea.
What is the SMILES notation for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea?
The canonical SMILES for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(C)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-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea?
The InChIKey is AWEZUAMJFKWCKE-YADHBBJMSA-N. The full InChI is InChI=1S/C24H27F2N5O3/c1-15-16(2)29-31(18-7-5-4-6-8-18)23(15)28-24(32)27-21-14-30(11-12-33-3)34-22(21)17-9-10-19(25)20(26)13-17/h4-10,13,21-22H,11-12,14H2,1-3H3,(H2,27,28,32)/t21-,22+/m1/s1.
What are the key properties of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea?
1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea has a molecular weight of 471.51 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea is sourced from PubChem (CID 135226429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).