N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylquinolin-4-yl]oxy-2-fluoro-5-methylphenyl]acetamide

C31H36FN5O5S — CID 171645575

IUPACN-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylquinolin-4-yl]oxy-2-fluoro-5-methylphenyl]acetamide
SMILESCc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)c(F)cc1Oc1ccnc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc12
InChIInChI=1S/C31H36FN5O5S/c1-19-11-22(12-30(38)35-23-15-34-37(18-23)31(4,5)6)26(32)14-29(19)42-28-9-10-33-27-8-7-24(13-25(27)28)43(39,40)36-16-20(2)41-21(3)17-36/h7-11,13-15,18,20-21H,12,16-17H2,1-6H3,(H,35,38)/t20-,21+
InChIKeyLCRSUMAKTPLOJE-OYRHEFFESA-N
MW609.72 g/mol
LogP5.41
Rot. Bonds7

About N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylquinolin-4-yl]oxy-2-fluoro-5-methylphenyl]acetamide

N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylquinolin-4-yl]oxy-2-fluoro-5-methylphenyl]acetamide (PubChem CID 171645575) has the molecular formula C31H36FN5O5S and a molecular weight of 609.72 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylquinolin-4-yl]oxy-2-fluoro-5-methylphenyl]acetamide.

Molecular Properties

Compound NameN-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylquinolin-4-yl]oxy-2-fluoro-5-methylphenyl]acetamide
PubChem CID171645575
Molecular FormulaC31H36FN5O5S
Molecular Weight609.72 g/mol
Exact Mass609.24
IUPAC NameN-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylquinolin-4-yl]oxy-2-fluoro-5-methylphenyl]acetamide
SMILESCc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)c(F)cc1Oc1ccnc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc12
InChIInChI=1S/C31H36FN5O5S/c1-19-11-22(12-30(38)35-23-15-34-37(18-23)31(4,5)6)26(32)14-29(19)42-28-9-10-33-27-8-7-24(13-25(27)28)43(39,40)36-16-20(2)41-21(3)17-36/h7-11,13-15,18,20-21H,12,16-17H2,1-6H3,(H,35,38)/t20-,21+
InChIKeyLCRSUMAKTPLOJE-OYRHEFFESA-N
XLogP5.41
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.72
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylquinolin-4-yl]oxy-2-fluoro-5-methylphenyl]acetamide?
The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylquinolin-4-yl]oxy-2-fluoro-5-methylphenyl]acetamide (CID 171645575) is N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylquinolin-4-yl]oxy-2-fluoro-5-methylphenyl]acetamide.
What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylquinolin-4-yl]oxy-2-fluoro-5-methylphenyl]acetamide?
The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylquinolin-4-yl]oxy-2-fluoro-5-methylphenyl]acetamide is Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)c(F)cc1Oc1ccnc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc12.
What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylquinolin-4-yl]oxy-2-fluoro-5-methylphenyl]acetamide?
The InChIKey is LCRSUMAKTPLOJE-OYRHEFFESA-N. The full InChI is InChI=1S/C31H36FN5O5S/c1-19-11-22(12-30(38)35-23-15-34-37(18-23)31(4,5)6)26(32)14-29(19)42-28-9-10-33-27-8-7-24(13-25(27)28)43(39,40)36-16-20(2)41-21(3)17-36/h7-11,13-15,18,20-21H,12,16-17H2,1-6H3,(H,35,38)/t20-,21+.
What are the key properties of N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylquinolin-4-yl]oxy-2-fluoro-5-methylphenyl]acetamide?
N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylquinolin-4-yl]oxy-2-fluoro-5-methylphenyl]acetamide has a molecular weight of 609.72 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylquinolin-4-yl]oxy-2-fluoro-5-methylphenyl]acetamide is sourced from PubChem (CID 171645575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).