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

C29H29F2N9O3 — CID 135230679

IUPAC1-[(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
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)nnn4C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C29H29F2N9O3/c1-17-25(19-14-23-28(32-15-19)38(2)37-35-23)36-40(20-7-5-4-6-8-20)27(17)34-29(41)33-24-16-39(11-12-42-3)43-26(24)18-9-10-21(30)22(31)13-18/h4-10,13-15,24,26H,11-12,16H2,1-3H3,(H2,33,34,41)/t24-,26+/m1/s1
InChIKeyQYVLKZPFJHVQAN-RSXGOPAZSA-N
MW589.61 g/mol
LogP3.93
Rot. Bonds8

About 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

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 (PubChem CID 135230679) has the molecular formula C29H29F2N9O3 and a molecular weight of 589.61 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-methyltriazolo[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-methyltriazolo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID135230679
Molecular FormulaC29H29F2N9O3
Molecular Weight589.61 g/mol
Exact Mass589.24
IUPAC Name1-[(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
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)nnn4C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)O1
InChIInChI=1S/C29H29F2N9O3/c1-17-25(19-14-23-28(32-15-19)38(2)37-35-23)36-40(20-7-5-4-6-8-20)27(17)34-29(41)33-24-16-39(11-12-42-3)43-26(24)18-9-10-21(30)22(31)13-18/h4-10,13-15,24,26H,11-12,16H2,1-3H3,(H2,33,34,41)/t24-,26+/m1/s1
InChIKeyQYVLKZPFJHVQAN-RSXGOPAZSA-N
XLogP3.93
TPSA124.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.61
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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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
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-(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-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea
CID 135226429
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
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
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
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-[3-methyl-2-(trifluoromethyl)imidazo[4,5-b]pyridin-6-yl]-1-phenylpyrazol-5-yl]urea
CID 135226306
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-[4-[[[dimethyl(oxo)-λ6-sulfanylidene]amino]methyl]phenyl]-4-methyl-1-phenylpyrazol-5-yl]urea
CID 135226363

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-methyltriazolo[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-methyltriazolo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea (CID 135230679) is 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.
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-methyltriazolo[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-methyltriazolo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)nnn4C)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-methyltriazolo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is QYVLKZPFJHVQAN-RSXGOPAZSA-N. The full InChI is InChI=1S/C29H29F2N9O3/c1-17-25(19-14-23-28(32-15-19)38(2)37-35-23)36-40(20-7-5-4-6-8-20)27(17)34-29(41)33-24-16-39(11-12-42-3)43-26(24)18-9-10-21(30)22(31)13-18/h4-10,13-15,24,26H,11-12,16H2,1-3H3,(H2,33,34,41)/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-methyltriazolo[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-methyltriazolo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 589.61 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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-methyltriazolo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135230679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).