3-chloro-5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide

C28H28ClFN8O4 — CID 135230421

IUPAC3-chloro-5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(C(N)=O)c(Cl)c3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C28H28ClFN8O4/c1-16-23(18-12-20(29)24(26(31)39)33-14-18)36-38(19-6-4-3-5-7-19)27(16)35-28(40)34-21-15-37(10-11-41-2)42-25(21)17-8-9-32-22(30)13-17/h3-9,12-14,21,25H,10-11,15H2,1-2H3,(H2,31,39)(H2,34,35,40)/t21-,25+/m1/s1
InChIKeyCGZHANKHHVMYSI-BWKNWUBXSA-N
MW595.04 g/mol
LogP3.65
Rot. Bonds9

About 3-chloro-5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide

3-chloro-5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide (PubChem CID 135230421) has the molecular formula C28H28ClFN8O4 and a molecular weight of 595.04 g/mol. Its IUPAC name is 3-chloro-5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide
PubChem CID135230421
Molecular FormulaC28H28ClFN8O4
Molecular Weight595.04 g/mol
Exact Mass594.19
IUPAC Name3-chloro-5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(C(N)=O)c(Cl)c3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1
InChIInChI=1S/C28H28ClFN8O4/c1-16-23(18-12-20(29)24(26(31)39)33-14-18)36-38(19-6-4-3-5-7-19)27(16)35-28(40)34-21-15-37(10-11-41-2)42-25(21)17-8-9-32-22(30)13-17/h3-9,12-14,21,25H,10-11,15H2,1-2H3,(H2,31,39)(H2,34,35,40)/t21-,25+/m1/s1
InChIKeyCGZHANKHHVMYSI-BWKNWUBXSA-N
XLogP3.65
TPSA149.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.04
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 3-chloro-5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide?
The IUPAC name of 3-chloro-5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide (CID 135230421) is 3-chloro-5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-chloro-5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-chloro-5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(C(N)=O)c(Cl)c3)nn2-c2ccccc2)[C@H](c2ccnc(F)c2)O1.
What is the InChIKey of 3-chloro-5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide?
The InChIKey is CGZHANKHHVMYSI-BWKNWUBXSA-N. The full InChI is InChI=1S/C28H28ClFN8O4/c1-16-23(18-12-20(29)24(26(31)39)33-14-18)36-38(19-6-4-3-5-7-19)27(16)35-28(40)34-21-15-37(10-11-41-2)42-25(21)17-8-9-32-22(30)13-17/h3-9,12-14,21,25H,10-11,15H2,1-2H3,(H2,31,39)(H2,34,35,40)/t21-,25+/m1/s1.
What are the key properties of 3-chloro-5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide?
3-chloro-5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide has a molecular weight of 595.04 g/mol, XLogP of 3.65, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[5-[[(4R,5S)-5-(2-fluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 135230421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).