1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(1H-pyrazol-5-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea

C31H28F2N10O2 — CID 135230380

IUPAC1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(1H-pyrazol-5-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1c(-c2cnc3c(cnn3C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(Cc2ccn[nH]2)O[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C31H28F2N10O2/c1-18-27(20-12-21-15-36-41(2)30(21)34-14-20)40-43(23-6-4-3-5-7-23)29(18)38-31(44)37-26-17-42(16-22-10-11-35-39-22)45-28(26)19-8-9-24(32)25(33)13-19/h3-15,26,28H,16-17H2,1-2H3,(H,35,39)(H2,37,38,44)/t26-,28+/m1/s1
InChIKeyUMNYNYLLVZUTLC-IAPPQJPRSA-N
MW610.63 g/mol
LogP4.81
Rot. Bonds7

About 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(1H-pyrazol-5-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea

1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(1H-pyrazol-5-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 135230380) has the molecular formula C31H28F2N10O2 and a molecular weight of 610.63 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(1H-pyrazol-5-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(1H-pyrazol-5-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID135230380
Molecular FormulaC31H28F2N10O2
Molecular Weight610.63 g/mol
Exact Mass610.24
IUPAC Name1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(1H-pyrazol-5-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1c(-c2cnc3c(cnn3C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(Cc2ccn[nH]2)O[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C31H28F2N10O2/c1-18-27(20-12-21-15-36-41(2)30(21)34-14-20)40-43(23-6-4-3-5-7-23)29(18)38-31(44)37-26-17-42(16-22-10-11-35-39-22)45-28(26)19-8-9-24(32)25(33)13-19/h3-15,26,28H,16-17H2,1-2H3,(H,35,39)(H2,37,38,44)/t26-,28+/m1/s1
InChIKeyUMNYNYLLVZUTLC-IAPPQJPRSA-N
XLogP4.81
TPSA130.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.63
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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-[2-(hydroxymethyl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]urea
CID 135230308
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
5-[5-[[(4R,5S)-5-(3,4-difluorophenyl)-2-ethyl-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-3-fluoro-N-methylpyridine-2-carboxamide
CID 135230469
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-[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-(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-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea
CID 135226429
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-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-[3-methyl-2-(trifluoromethyl)imidazo[4,5-b]pyridin-6-yl]-1-phenylpyrazol-5-yl]urea
CID 135226306
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
5-[5-[[(4R,5S)-5-(5-fluoro-6-methoxy-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-2-methoxypyridine-3-carboxamide
CID 135230661

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(1H-pyrazol-5-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(1H-pyrazol-5-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea (CID 135230380) is 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(1H-pyrazol-5-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(1H-pyrazol-5-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(1H-pyrazol-5-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea is Cc1c(-c2cnc3c(cnn3C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(Cc2ccn[nH]2)O[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(1H-pyrazol-5-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is UMNYNYLLVZUTLC-IAPPQJPRSA-N. The full InChI is InChI=1S/C31H28F2N10O2/c1-18-27(20-12-21-15-36-41(2)30(21)34-14-20)40-43(23-6-4-3-5-7-23)29(18)38-31(44)37-26-17-42(16-22-10-11-35-39-22)45-28(26)19-8-9-24(32)25(33)13-19/h3-15,26,28H,16-17H2,1-2H3,(H,35,39)(H2,37,38,44)/t26-,28+/m1/s1.
What are the key properties of 1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(1H-pyrazol-5-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea?
1-[(4R,5S)-5-(3,4-difluorophenyl)-2-(1H-pyrazol-5-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 610.63 g/mol, XLogP of 4.81, 7 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-(1H-pyrazol-5-ylmethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135230380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).