6-tert-butylsulfonyl-4-[(5-fluoro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide

C20H21FN4O3S — CID 11395920

IUPAC6-tert-butylsulfonyl-4-[(5-fluoro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide
SMILESCc1cc(S(=O)(=O)C(C)(C)C)cc2c(Nc3cncc(F)c3)c(C(N)=O)cnc12
InChIInChI=1S/C20H21FN4O3S/c1-11-5-14(29(27,28)20(2,3)4)7-15-17(11)24-10-16(19(22)26)18(15)25-13-6-12(21)8-23-9-13/h5-10H,1-4H3,(H2,22,26)(H,24,25)
InChIKeyRYGLLZPNDQPFGX-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.49
Rot. Bonds4

About 6-tert-butylsulfonyl-4-[(5-fluoro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide

6-tert-butylsulfonyl-4-[(5-fluoro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide (PubChem CID 11395920) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is 6-tert-butylsulfonyl-4-[(5-fluoro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide.

Molecular Properties

Compound Name6-tert-butylsulfonyl-4-[(5-fluoro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide
PubChem CID11395920
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name6-tert-butylsulfonyl-4-[(5-fluoro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide
SMILESCc1cc(S(=O)(=O)C(C)(C)C)cc2c(Nc3cncc(F)c3)c(C(N)=O)cnc12
InChIInChI=1S/C20H21FN4O3S/c1-11-5-14(29(27,28)20(2,3)4)7-15-17(11)24-10-16(19(22)26)18(15)25-13-6-12(21)8-23-9-13/h5-10H,1-4H3,(H2,22,26)(H,24,25)
InChIKeyRYGLLZPNDQPFGX-UHFFFAOYSA-N
XLogP3.49
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butylsulfonyl-4-[(5-fluoro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide?
The IUPAC name of 6-tert-butylsulfonyl-4-[(5-fluoro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide (CID 11395920) is 6-tert-butylsulfonyl-4-[(5-fluoro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide.
What is the SMILES notation for 6-tert-butylsulfonyl-4-[(5-fluoro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide?
The canonical SMILES for 6-tert-butylsulfonyl-4-[(5-fluoro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide is Cc1cc(S(=O)(=O)C(C)(C)C)cc2c(Nc3cncc(F)c3)c(C(N)=O)cnc12.
What is the InChIKey of 6-tert-butylsulfonyl-4-[(5-fluoro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide?
The InChIKey is RYGLLZPNDQPFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-11-5-14(29(27,28)20(2,3)4)7-15-17(11)24-10-16(19(22)26)18(15)25-13-6-12(21)8-23-9-13/h5-10H,1-4H3,(H2,22,26)(H,24,25).
What are the key properties of 6-tert-butylsulfonyl-4-[(5-fluoro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide?
6-tert-butylsulfonyl-4-[(5-fluoro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylsulfonyl-4-[(5-fluoro-3-pyridinyl)amino]-8-methylquinoline-3-carboxamide is sourced from PubChem (CID 11395920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).