3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one

C29H31F4N5O4S — CID 122193588

IUPAC3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one
SMILESCC(C)[C@](C)(NCc1ccc2ncccc2c1)c1cn(C(CCS(C)(=O)=O)C(=O)COc2c(F)c(F)cc(F)c2F)nn1
InChIInChI=1S/C29H31F4N5O4S/c1-17(2)29(3,35-14-18-7-8-22-19(12-18)6-5-10-34-22)25-15-38(37-36-25)23(9-11-43(4,40)41)24(39)16-42-28-26(32)20(30)13-21(31)27(28)33/h5-8,10,12-13,15,17,23,35H,9,11,14,16H2,1-4H3/t23?,29-/m0/s1
InChIKeyWWSWXUCLNZWXKO-IZCXSWDTSA-N
MW621.66 g/mol
LogP4.67
Rot. Bonds13

About 3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one

3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one (PubChem CID 122193588) has the molecular formula C29H31F4N5O4S and a molecular weight of 621.66 g/mol. Its IUPAC name is 3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one.

Molecular Properties

Compound Name3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one
PubChem CID122193588
Molecular FormulaC29H31F4N5O4S
Molecular Weight621.66 g/mol
Exact Mass621.20
IUPAC Name3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one
SMILESCC(C)[C@](C)(NCc1ccc2ncccc2c1)c1cn(C(CCS(C)(=O)=O)C(=O)COc2c(F)c(F)cc(F)c2F)nn1
InChIInChI=1S/C29H31F4N5O4S/c1-17(2)29(3,35-14-18-7-8-22-19(12-18)6-5-10-34-22)25-15-38(37-36-25)23(9-11-43(4,40)41)24(39)16-42-28-26(32)20(30)13-21(31)27(28)33/h5-8,10,12-13,15,17,23,35H,9,11,14,16H2,1-4H3/t23?,29-/m0/s1
InChIKeyWWSWXUCLNZWXKO-IZCXSWDTSA-N
XLogP4.67
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.66
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?
The IUPAC name of 3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one (CID 122193588) is 3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one.
What is the SMILES notation for 3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?
The canonical SMILES for 3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one is CC(C)[C@](C)(NCc1ccc2ncccc2c1)c1cn(C(CCS(C)(=O)=O)C(=O)COc2c(F)c(F)cc(F)c2F)nn1.
What is the InChIKey of 3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?
The InChIKey is WWSWXUCLNZWXKO-IZCXSWDTSA-N. The full InChI is InChI=1S/C29H31F4N5O4S/c1-17(2)29(3,35-14-18-7-8-22-19(12-18)6-5-10-34-22)25-15-38(37-36-25)23(9-11-43(4,40)41)24(39)16-42-28-26(32)20(30)13-21(31)27(28)33/h5-8,10,12-13,15,17,23,35H,9,11,14,16H2,1-4H3/t23?,29-/m0/s1.
What are the key properties of 3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one?
3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one has a molecular weight of 621.66 g/mol, XLogP of 4.67, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-3-methyl-2-(quinolin-6-ylmethylamino)butan-2-yl]triazol-1-yl]-5-methylsulfonyl-1-(2,3,5,6-tetrafluorophenoxy)pentan-2-one is sourced from PubChem (CID 122193588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).