[(1R)-2,2,2-trifluoro-1-(8-methylsulfonyl-2-pyridin-3-ylquinolin-3-yl)ethyl]azanide

C17H13F3N3O2S- — CID 149431522

IUPAC[(1R)-2,2,2-trifluoro-1-(8-methylsulfonyl-2-pyridin-3-ylquinolin-3-yl)ethyl]azanide
SMILESCS(=O)(=O)c1cccc2cc([C@@H]([NH-])C(F)(F)F)c(-c3cccnc3)nc12
InChIInChI=1S/C17H13F3N3O2S/c1-26(24,25)13-6-2-4-10-8-12(16(21)17(18,19)20)14(23-15(10)13)11-5-3-7-22-9-11/h2-9,16,21H,1H3/q-1/t16-/m1/s1
InChIKeyVZULZRTXDCVKFH-MRXNPFEDSA-N
MW380.37 g/mol
LogP4.36
Rot. Bonds3

About [(1R)-2,2,2-trifluoro-1-(8-methylsulfonyl-2-pyridin-3-ylquinolin-3-yl)ethyl]azanide

[(1R)-2,2,2-trifluoro-1-(8-methylsulfonyl-2-pyridin-3-ylquinolin-3-yl)ethyl]azanide (PubChem CID 149431522) has the molecular formula C17H13F3N3O2S- and a molecular weight of 380.37 g/mol. Its IUPAC name is [(1R)-2,2,2-trifluoro-1-(8-methylsulfonyl-2-pyridin-3-ylquinolin-3-yl)ethyl]azanide.

Molecular Properties

Compound Name[(1R)-2,2,2-trifluoro-1-(8-methylsulfonyl-2-pyridin-3-ylquinolin-3-yl)ethyl]azanide
PubChem CID149431522
Molecular FormulaC17H13F3N3O2S-
Molecular Weight380.37 g/mol
Exact Mass380.07
IUPAC Name[(1R)-2,2,2-trifluoro-1-(8-methylsulfonyl-2-pyridin-3-ylquinolin-3-yl)ethyl]azanide
SMILESCS(=O)(=O)c1cccc2cc([C@@H]([NH-])C(F)(F)F)c(-c3cccnc3)nc12
InChIInChI=1S/C17H13F3N3O2S/c1-26(24,25)13-6-2-4-10-8-12(16(21)17(18,19)20)14(23-15(10)13)11-5-3-7-22-9-11/h2-9,16,21H,1H3/q-1/t16-/m1/s1
InChIKeyVZULZRTXDCVKFH-MRXNPFEDSA-N
XLogP4.36
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2,2,2-trifluoro-1-(8-methylsulfonyl-2-pyridin-3-ylquinolin-3-yl)ethyl]azanide?
The IUPAC name of [(1R)-2,2,2-trifluoro-1-(8-methylsulfonyl-2-pyridin-3-ylquinolin-3-yl)ethyl]azanide (CID 149431522) is [(1R)-2,2,2-trifluoro-1-(8-methylsulfonyl-2-pyridin-3-ylquinolin-3-yl)ethyl]azanide.
What is the SMILES notation for [(1R)-2,2,2-trifluoro-1-(8-methylsulfonyl-2-pyridin-3-ylquinolin-3-yl)ethyl]azanide?
The canonical SMILES for [(1R)-2,2,2-trifluoro-1-(8-methylsulfonyl-2-pyridin-3-ylquinolin-3-yl)ethyl]azanide is CS(=O)(=O)c1cccc2cc([C@@H]([NH-])C(F)(F)F)c(-c3cccnc3)nc12.
What is the InChIKey of [(1R)-2,2,2-trifluoro-1-(8-methylsulfonyl-2-pyridin-3-ylquinolin-3-yl)ethyl]azanide?
The InChIKey is VZULZRTXDCVKFH-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H13F3N3O2S/c1-26(24,25)13-6-2-4-10-8-12(16(21)17(18,19)20)14(23-15(10)13)11-5-3-7-22-9-11/h2-9,16,21H,1H3/q-1/t16-/m1/s1.
What are the key properties of [(1R)-2,2,2-trifluoro-1-(8-methylsulfonyl-2-pyridin-3-ylquinolin-3-yl)ethyl]azanide?
[(1R)-2,2,2-trifluoro-1-(8-methylsulfonyl-2-pyridin-3-ylquinolin-3-yl)ethyl]azanide has a molecular weight of 380.37 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2,2,2-trifluoro-1-(8-methylsulfonyl-2-pyridin-3-ylquinolin-3-yl)ethyl]azanide is sourced from PubChem (CID 149431522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).