4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methoxypyridine-2-carboxamide

C29H30F2N8O5 — CID 135226313

IUPAC4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methoxypyridine-2-carboxamide
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccnc(C(=O)NOC)c3)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1
InChIInChI=1S/C29H30F2N8O5/c1-17-24(18-9-10-32-22(14-18)28(40)37-43-3)36-39(20-7-5-4-6-8-20)27(17)35-29(41)34-23-16-38(11-12-42-2)44-25(23)19-13-21(30)26(31)33-15-19/h4-10,13-15,23,25H,11-12,16H2,1-3H3,(H,37,40)(H2,34,35,41)/t23-,25+/m1/s1
InChIKeyGZLDRGFJWQYPCP-NOZRDPDXSA-N
MW608.61 g/mol
LogP3.33
Rot. Bonds10

About 4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methoxypyridine-2-carboxamide

4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methoxypyridine-2-carboxamide (PubChem CID 135226313) has the molecular formula C29H30F2N8O5 and a molecular weight of 608.61 g/mol. Its IUPAC name is 4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methoxypyridine-2-carboxamide.

Molecular Properties

Compound Name4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methoxypyridine-2-carboxamide
PubChem CID135226313
Molecular FormulaC29H30F2N8O5
Molecular Weight608.61 g/mol
Exact Mass608.23
IUPAC Name4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methoxypyridine-2-carboxamide
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccnc(C(=O)NOC)c3)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1
InChIInChI=1S/C29H30F2N8O5/c1-17-24(18-9-10-32-22(14-18)28(40)37-43-3)36-39(20-7-5-4-6-8-20)27(17)35-29(41)34-23-16-38(11-12-42-2)44-25(23)19-13-21(30)26(31)33-15-19/h4-10,13-15,23,25H,11-12,16H2,1-3H3,(H,37,40)(H2,34,35,41)/t23-,25+/m1/s1
InChIKeyGZLDRGFJWQYPCP-NOZRDPDXSA-N
XLogP3.33
TPSA144.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.61
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methoxypyridine-2-carboxamide?
The IUPAC name of 4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methoxypyridine-2-carboxamide (CID 135226313) is 4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methoxypyridine-2-carboxamide.
What is the SMILES notation for 4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methoxypyridine-2-carboxamide?
The canonical SMILES for 4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methoxypyridine-2-carboxamide is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3ccnc(C(=O)NOC)c3)nn2-c2ccccc2)[C@H](c2cnc(F)c(F)c2)O1.
What is the InChIKey of 4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methoxypyridine-2-carboxamide?
The InChIKey is GZLDRGFJWQYPCP-NOZRDPDXSA-N. The full InChI is InChI=1S/C29H30F2N8O5/c1-17-24(18-9-10-32-22(14-18)28(40)37-43-3)36-39(20-7-5-4-6-8-20)27(17)35-29(41)34-23-16-38(11-12-42-2)44-25(23)19-13-21(30)26(31)33-15-19/h4-10,13-15,23,25H,11-12,16H2,1-3H3,(H,37,40)(H2,34,35,41)/t23-,25+/m1/s1.
What are the key properties of 4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methoxypyridine-2-carboxamide?
4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methoxypyridine-2-carboxamide has a molecular weight of 608.61 g/mol, XLogP of 3.33, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(4R,5S)-5-(5,6-difluoro-3-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-methoxypyridine-2-carboxamide is sourced from PubChem (CID 135226313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).