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

C30H29F4N9O3 — CID 135226306

IUPAC1-[(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
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)nc(C(F)(F)F)n4C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C30H29F4N9O3/c1-17-24(19-13-21-27(36-15-19)41(2)28(37-21)30(32,33)34)40-43(20-7-5-4-6-8-20)26(17)39-29(44)38-22-16-42(11-12-45-3)46-25(22)18-9-10-35-23(31)14-18/h4-10,13-15,22,25H,11-12,16H2,1-3H3,(H2,38,39,44)/t22-,25+/m1/s1
InChIKeyKTDMWWVBRSIKHI-RDGATRHJSA-N
MW639.61 g/mol
LogP4.81
Rot. Bonds8

About 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

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 (PubChem CID 135226306) has the molecular formula C30H29F4N9O3 and a molecular weight of 639.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID135226306
Molecular FormulaC30H29F4N9O3
Molecular Weight639.61 g/mol
Exact Mass639.23
IUPAC Name1-[(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
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)nc(C(F)(F)F)n4C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C30H29F4N9O3/c1-17-24(19-13-21-27(36-15-19)41(2)28(37-21)30(32,33)34)40-43(20-7-5-4-6-8-20)26(17)39-29(44)38-22-16-42(11-12-45-3)46-25(22)18-9-10-35-23(31)14-18/h4-10,13-15,22,25H,11-12,16H2,1-3H3,(H2,38,39,44)/t22-,25+/m1/s1
InChIKeyKTDMWWVBRSIKHI-RDGATRHJSA-N
XLogP4.81
TPSA124.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.61
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

Tizaterkib
CID 129116690
Pyrrolidinyl urea derivative 13
CID 71471488
(5S)-3-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one
CID 56645938
(5R)-3-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-5-(trifluoromethyl)-1,3-oxazolidin-2-one
CID 56645940
US9815842, Example 65
CID 118540077
US9815842, Example 4
CID 118540087
US9815842, Example 89
CID 118540112
US9815842, Example 94
CID 118540166
US10640495, Example I-40
CID 135226234
US10640495, Example I-135
CID 135226276
US10640495, Example I-145
CID 135226281
US10640495, Example I-298
CID 135226351

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)nc(C(F)(F)F)n4C)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1.
What is the InChIKey of 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?
The InChIKey is KTDMWWVBRSIKHI-RDGATRHJSA-N. The full InChI is InChI=1S/C30H29F4N9O3/c1-17-24(19-13-21-27(36-15-19)41(2)28(37-21)30(32,33)34)40-43(20-7-5-4-6-8-20)26(17)39-29(44)38-22-16-42(11-12-45-3)46-25(22)18-9-10-35-23(31)14-18/h4-10,13-15,22,25H,11-12,16H2,1-3H3,(H2,38,39,44)/t22-,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 639.61 g/mol, XLogP of 4.81, 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-(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 is sourced from PubChem (CID 135226306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).