N-[[(3S)-4,4-difluoropiperidin-3-yl]methyl]-7-(4-methylsulfonylphenyl)pyrido[3,4-b]pyrazin-5-amine;sulfane

C20H23F2N5O2S2 — CID 160610265

IUPACN-[[(3S)-4,4-difluoropiperidin-3-yl]methyl]-7-(4-methylsulfonylphenyl)pyrido[3,4-b]pyrazin-5-amine;sulfane
SMILESCS(=O)(=O)c1ccc(-c2cc3nccnc3c(NC[C@@H]3CNCCC3(F)F)n2)cc1.S
InChIInChI=1S/C20H21F2N5O2S.H2S/c1-30(28,29)15-4-2-13(3-5-15)16-10-17-18(25-9-8-24-17)19(27-16)26-12-14-11-23-7-6-20(14,21)22;/h2-5,8-10,14,23H,6-7,11-12H2,1H3,(H,26,27);1H2/t14-;/m0./s1
InChIKeyRFKSAXPISLOFFJ-UQKRIMTDSA-N
MW467.57 g/mol
LogP2.86
Rot. Bonds5

About N-[[(3S)-4,4-difluoropiperidin-3-yl]methyl]-7-(4-methylsulfonylphenyl)pyrido[3,4-b]pyrazin-5-amine;sulfane

N-[[(3S)-4,4-difluoropiperidin-3-yl]methyl]-7-(4-methylsulfonylphenyl)pyrido[3,4-b]pyrazin-5-amine;sulfane (PubChem CID 160610265) has the molecular formula C20H23F2N5O2S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-[[(3S)-4,4-difluoropiperidin-3-yl]methyl]-7-(4-methylsulfonylphenyl)pyrido[3,4-b]pyrazin-5-amine;sulfane.

Molecular Properties

Compound NameN-[[(3S)-4,4-difluoropiperidin-3-yl]methyl]-7-(4-methylsulfonylphenyl)pyrido[3,4-b]pyrazin-5-amine;sulfane
PubChem CID160610265
Molecular FormulaC20H23F2N5O2S2
Molecular Weight467.57 g/mol
Exact Mass467.13
IUPAC NameN-[[(3S)-4,4-difluoropiperidin-3-yl]methyl]-7-(4-methylsulfonylphenyl)pyrido[3,4-b]pyrazin-5-amine;sulfane
SMILESCS(=O)(=O)c1ccc(-c2cc3nccnc3c(NC[C@@H]3CNCCC3(F)F)n2)cc1.S
InChIInChI=1S/C20H21F2N5O2S.H2S/c1-30(28,29)15-4-2-13(3-5-15)16-10-17-18(25-9-8-24-17)19(27-16)26-12-14-11-23-7-6-20(14,21)22;/h2-5,8-10,14,23H,6-7,11-12H2,1H3,(H,26,27);1H2/t14-;/m0./s1
InChIKeyRFKSAXPISLOFFJ-UQKRIMTDSA-N
XLogP2.86
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-4,4-difluoropiperidin-3-yl]methyl]-7-(4-methylsulfonylphenyl)pyrido[3,4-b]pyrazin-5-amine;sulfane?
The IUPAC name of N-[[(3S)-4,4-difluoropiperidin-3-yl]methyl]-7-(4-methylsulfonylphenyl)pyrido[3,4-b]pyrazin-5-amine;sulfane (CID 160610265) is N-[[(3S)-4,4-difluoropiperidin-3-yl]methyl]-7-(4-methylsulfonylphenyl)pyrido[3,4-b]pyrazin-5-amine;sulfane.
What is the SMILES notation for N-[[(3S)-4,4-difluoropiperidin-3-yl]methyl]-7-(4-methylsulfonylphenyl)pyrido[3,4-b]pyrazin-5-amine;sulfane?
The canonical SMILES for N-[[(3S)-4,4-difluoropiperidin-3-yl]methyl]-7-(4-methylsulfonylphenyl)pyrido[3,4-b]pyrazin-5-amine;sulfane is CS(=O)(=O)c1ccc(-c2cc3nccnc3c(NC[C@@H]3CNCCC3(F)F)n2)cc1.S.
What is the InChIKey of N-[[(3S)-4,4-difluoropiperidin-3-yl]methyl]-7-(4-methylsulfonylphenyl)pyrido[3,4-b]pyrazin-5-amine;sulfane?
The InChIKey is RFKSAXPISLOFFJ-UQKRIMTDSA-N. The full InChI is InChI=1S/C20H21F2N5O2S.H2S/c1-30(28,29)15-4-2-13(3-5-15)16-10-17-18(25-9-8-24-17)19(27-16)26-12-14-11-23-7-6-20(14,21)22;/h2-5,8-10,14,23H,6-7,11-12H2,1H3,(H,26,27);1H2/t14-;/m0./s1.
What are the key properties of N-[[(3S)-4,4-difluoropiperidin-3-yl]methyl]-7-(4-methylsulfonylphenyl)pyrido[3,4-b]pyrazin-5-amine;sulfane?
N-[[(3S)-4,4-difluoropiperidin-3-yl]methyl]-7-(4-methylsulfonylphenyl)pyrido[3,4-b]pyrazin-5-amine;sulfane has a molecular weight of 467.57 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-4,4-difluoropiperidin-3-yl]methyl]-7-(4-methylsulfonylphenyl)pyrido[3,4-b]pyrazin-5-amine;sulfane is sourced from PubChem (CID 160610265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).