1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea

C29H29F2N9O4 — CID 135230729

IUPAC1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)[nH]c(=O)n4C)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1
InChIInChI=1S/C29H29F2N9O4/c1-16-23(17-12-21-27(33-13-17)38(2)29(42)35-21)37-40(19-7-5-4-6-8-19)26(16)36-28(41)34-22-15-39(9-10-43-3)44-24(22)18-11-20(30)25(31)32-14-18/h4-8,11-14,22,24H,9-10,15H2,1-3H3,(H,35,42)(H2,34,36,41)/t22-,24+/m1/s1
InChIKeyZHSXDWNSYVEAAH-VWNXMTODSA-N
MW605.61 g/mol
LogP3.22
Rot. Bonds8

About 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea

1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 135230729) has the molecular formula C29H29F2N9O4 and a molecular weight of 605.61 g/mol. Its IUPAC name is 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID135230729
Molecular FormulaC29H29F2N9O4
Molecular Weight605.61 g/mol
Exact Mass605.23
IUPAC Name1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)[nH]c(=O)n4C)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1
InChIInChI=1S/C29H29F2N9O4/c1-16-23(17-12-21-27(33-13-17)38(2)29(42)35-21)37-40(19-7-5-4-6-8-19)26(16)36-28(41)34-22-15-39(9-10-43-3)44-24(22)18-11-20(30)25(31)32-14-18/h4-8,11-14,22,24H,9-10,15H2,1-3H3,(H,35,42)(H2,34,36,41)/t22-,24+/m1/s1
InChIKeyZHSXDWNSYVEAAH-VWNXMTODSA-N
XLogP3.22
TPSA144.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.61
LogP ≤ 53.22
H-Bond Donors ≤ 53
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-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea (CID 135230729) is 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc4c(c3)[nH]c(=O)n4C)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1.
What is the InChIKey of 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is ZHSXDWNSYVEAAH-VWNXMTODSA-N. The full InChI is InChI=1S/C29H29F2N9O4/c1-16-23(17-12-21-27(33-13-17)38(2)29(42)35-21)37-40(19-7-5-4-6-8-19)26(16)36-28(41)34-22-15-39(9-10-43-3)44-24(22)18-11-20(30)25(31)32-14-18/h4-8,11-14,22,24H,9-10,15H2,1-3H3,(H,35,42)(H2,34,36,41)/t22-,24+/m1/s1.
What are the key properties of 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea?
1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 605.61 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135230729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).