8-chloro-4-[(5-fluoro-3-pyridinyl)amino]-6-propan-2-ylsulfonylquinoline-3-carboxamide

C18H16ClFN4O3S — CID 11258755

IUPAC8-chloro-4-[(5-fluoro-3-pyridinyl)amino]-6-propan-2-ylsulfonylquinoline-3-carboxamide
SMILESCC(C)S(=O)(=O)c1cc(Cl)c2ncc(C(N)=O)c(Nc3cncc(F)c3)c2c1
InChIInChI=1S/C18H16ClFN4O3S/c1-9(2)28(26,27)12-4-13-16(24-11-3-10(20)6-22-7-11)14(18(21)25)8-23-17(13)15(19)5-12/h3-9H,1-2H3,(H2,21,25)(H,23,24)
InChIKeyQLNSKRCHZDVRQN-UHFFFAOYSA-N
MW422.87 g/mol
LogP3.45
Rot. Bonds5

About 8-chloro-4-[(5-fluoro-3-pyridinyl)amino]-6-propan-2-ylsulfonylquinoline-3-carboxamide

8-chloro-4-[(5-fluoro-3-pyridinyl)amino]-6-propan-2-ylsulfonylquinoline-3-carboxamide (PubChem CID 11258755) has the molecular formula C18H16ClFN4O3S and a molecular weight of 422.87 g/mol. Its IUPAC name is 8-chloro-4-[(5-fluoro-3-pyridinyl)amino]-6-propan-2-ylsulfonylquinoline-3-carboxamide.

Molecular Properties

Compound Name8-chloro-4-[(5-fluoro-3-pyridinyl)amino]-6-propan-2-ylsulfonylquinoline-3-carboxamide
PubChem CID11258755
Molecular FormulaC18H16ClFN4O3S
Molecular Weight422.87 g/mol
Exact Mass422.06
IUPAC Name8-chloro-4-[(5-fluoro-3-pyridinyl)amino]-6-propan-2-ylsulfonylquinoline-3-carboxamide
SMILESCC(C)S(=O)(=O)c1cc(Cl)c2ncc(C(N)=O)c(Nc3cncc(F)c3)c2c1
InChIInChI=1S/C18H16ClFN4O3S/c1-9(2)28(26,27)12-4-13-16(24-11-3-10(20)6-22-7-11)14(18(21)25)8-23-17(13)15(19)5-12/h3-9H,1-2H3,(H2,21,25)(H,23,24)
InChIKeyQLNSKRCHZDVRQN-UHFFFAOYSA-N
XLogP3.45
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[(5-fluoro-3-pyridinyl)amino]-6-propan-2-ylsulfonylquinoline-3-carboxamide?
The IUPAC name of 8-chloro-4-[(5-fluoro-3-pyridinyl)amino]-6-propan-2-ylsulfonylquinoline-3-carboxamide (CID 11258755) is 8-chloro-4-[(5-fluoro-3-pyridinyl)amino]-6-propan-2-ylsulfonylquinoline-3-carboxamide.
What is the SMILES notation for 8-chloro-4-[(5-fluoro-3-pyridinyl)amino]-6-propan-2-ylsulfonylquinoline-3-carboxamide?
The canonical SMILES for 8-chloro-4-[(5-fluoro-3-pyridinyl)amino]-6-propan-2-ylsulfonylquinoline-3-carboxamide is CC(C)S(=O)(=O)c1cc(Cl)c2ncc(C(N)=O)c(Nc3cncc(F)c3)c2c1.
What is the InChIKey of 8-chloro-4-[(5-fluoro-3-pyridinyl)amino]-6-propan-2-ylsulfonylquinoline-3-carboxamide?
The InChIKey is QLNSKRCHZDVRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O3S/c1-9(2)28(26,27)12-4-13-16(24-11-3-10(20)6-22-7-11)14(18(21)25)8-23-17(13)15(19)5-12/h3-9H,1-2H3,(H2,21,25)(H,23,24).
What are the key properties of 8-chloro-4-[(5-fluoro-3-pyridinyl)amino]-6-propan-2-ylsulfonylquinoline-3-carboxamide?
8-chloro-4-[(5-fluoro-3-pyridinyl)amino]-6-propan-2-ylsulfonylquinoline-3-carboxamide has a molecular weight of 422.87 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[(5-fluoro-3-pyridinyl)amino]-6-propan-2-ylsulfonylquinoline-3-carboxamide is sourced from PubChem (CID 11258755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).