2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide

C22H23F2N5O2S — CID 169264327

IUPAC2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide
SMILES[H]N=S(C)(=O)c1cc(NC(=O)c2cc3ccccc3nc2N2CCCC(F)(F)CC2)ccn1
InChIInChI=1S/C22H23F2N5O2S/c1-32(25,31)19-14-16(7-10-26-19)27-21(30)17-13-15-5-2-3-6-18(15)28-20(17)29-11-4-8-22(23,24)9-12-29/h2-3,5-7,10,13-14,25H,4,8-9,11-12H2,1H3,(H,26,27,30)
InChIKeyHIBAWWSLRHPEQQ-UHFFFAOYSA-N
MW459.52 g/mol
LogP4.54
Rot. Bonds4

About 2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide

2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide (PubChem CID 169264327) has the molecular formula C22H23F2N5O2S and a molecular weight of 459.52 g/mol. Its IUPAC name is 2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide
PubChem CID169264327
Molecular FormulaC22H23F2N5O2S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Name2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide
SMILES[H]N=S(C)(=O)c1cc(NC(=O)c2cc3ccccc3nc2N2CCCC(F)(F)CC2)ccn1
InChIInChI=1S/C22H23F2N5O2S/c1-32(25,31)19-14-16(7-10-26-19)27-21(30)17-13-15-5-2-3-6-18(15)28-20(17)29-11-4-8-22(23,24)9-12-29/h2-3,5-7,10,13-14,25H,4,8-9,11-12H2,1H3,(H,26,27,30)
InChIKeyHIBAWWSLRHPEQQ-UHFFFAOYSA-N
XLogP4.54
TPSA99.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide?
The IUPAC name of 2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide (CID 169264327) is 2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide.
What is the SMILES notation for 2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide?
The canonical SMILES for 2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide is [H]N=S(C)(=O)c1cc(NC(=O)c2cc3ccccc3nc2N2CCCC(F)(F)CC2)ccn1.
What is the InChIKey of 2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide?
The InChIKey is HIBAWWSLRHPEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O2S/c1-32(25,31)19-14-16(7-10-26-19)27-21(30)17-13-15-5-2-3-6-18(15)28-20(17)29-11-4-8-22(23,24)9-12-29/h2-3,5-7,10,13-14,25H,4,8-9,11-12H2,1H3,(H,26,27,30).
What are the key properties of 2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide?
2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide has a molecular weight of 459.52 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide is sourced from PubChem (CID 169264327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).