1-[3-[2-(azetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea

C29H32FN9O3 — CID 135226337

IUPAC1-[3-[2-(azetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N4CCC4)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C29H32FN9O3/c1-19-25(21-16-32-28(33-17-21)37-11-6-12-37)36-39(22-7-4-3-5-8-22)27(19)35-29(40)34-23-18-38(13-14-41-2)42-26(23)20-9-10-31-24(30)15-20/h3-5,7-10,15-17,23,26H,6,11-14,18H2,1-2H3,(H2,34,35,40)/t23-,26+/m1/s1
InChIKeyDZTWEEJZFLGTBN-BVAGGSTKSA-N
MW573.63 g/mol
LogP3.51
Rot. Bonds9

About 1-[3-[2-(azetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea

1-[3-[2-(azetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea (PubChem CID 135226337) has the molecular formula C29H32FN9O3 and a molecular weight of 573.63 g/mol. Its IUPAC name is 1-[3-[2-(azetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea.

Molecular Properties

Compound Name1-[3-[2-(azetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea
PubChem CID135226337
Molecular FormulaC29H32FN9O3
Molecular Weight573.63 g/mol
Exact Mass573.26
IUPAC Name1-[3-[2-(azetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N4CCC4)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C29H32FN9O3/c1-19-25(21-16-32-28(33-17-21)37-11-6-12-37)36-39(22-7-4-3-5-8-22)27(19)35-29(40)34-23-18-38(13-14-41-2)42-26(23)20-9-10-31-24(30)15-20/h3-5,7-10,15-17,23,26H,6,11-14,18H2,1-2H3,(H2,34,35,40)/t23-,26+/m1/s1
InChIKeyDZTWEEJZFLGTBN-BVAGGSTKSA-N
XLogP3.51
TPSA122.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.63
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(azetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea?
The IUPAC name of 1-[3-[2-(azetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea (CID 135226337) is 1-[3-[2-(azetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea.
What is the SMILES notation for 1-[3-[2-(azetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea?
The canonical SMILES for 1-[3-[2-(azetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N4CCC4)nc3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1.
What is the InChIKey of 1-[3-[2-(azetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea?
The InChIKey is DZTWEEJZFLGTBN-BVAGGSTKSA-N. The full InChI is InChI=1S/C29H32FN9O3/c1-19-25(21-16-32-28(33-17-21)37-11-6-12-37)36-39(22-7-4-3-5-8-22)27(19)35-29(40)34-23-18-38(13-14-41-2)42-26(23)20-9-10-31-24(30)15-20/h3-5,7-10,15-17,23,26H,6,11-14,18H2,1-2H3,(H2,34,35,40)/t23-,26+/m1/s1.
What are the key properties of 1-[3-[2-(azetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea?
1-[3-[2-(azetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea has a molecular weight of 573.63 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(azetidin-1-yl)pyrimidin-5-yl]-4-methyl-1-phenylpyrazol-5-yl]-3-[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]urea is sourced from PubChem (CID 135226337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).