N-[3,5-difluoro-4-[[3-[6-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide

C19H19F5N8O2S — CID 53353393

IUPACN-[3,5-difluoro-4-[[3-[6-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ncc(F)c(Nc2nccnc2-c2cc(NCCC(F)(F)F)ncn2)c1F
InChIInChI=1S/C19H19F5N8O2S/c1-2-7-35(33,34)32-17-14(21)15(11(20)9-28-17)31-18-16(26-5-6-27-18)12-8-13(30-10-29-12)25-4-3-19(22,23)24/h5-6,8-10H,2-4,7H2,1H3,(H,25,29,30)(H2,27,28,31,32)
InChIKeyFRZDSBAWMXEVKI-UHFFFAOYSA-N
MW518.47 g/mol
LogP3.87
Rot. Bonds10

About N-[3,5-difluoro-4-[[3-[6-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide

N-[3,5-difluoro-4-[[3-[6-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide (PubChem CID 53353393) has the molecular formula C19H19F5N8O2S and a molecular weight of 518.47 g/mol. Its IUPAC name is N-[3,5-difluoro-4-[[3-[6-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3,5-difluoro-4-[[3-[6-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide
PubChem CID53353393
Molecular FormulaC19H19F5N8O2S
Molecular Weight518.47 g/mol
Exact Mass518.13
IUPAC NameN-[3,5-difluoro-4-[[3-[6-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ncc(F)c(Nc2nccnc2-c2cc(NCCC(F)(F)F)ncn2)c1F
InChIInChI=1S/C19H19F5N8O2S/c1-2-7-35(33,34)32-17-14(21)15(11(20)9-28-17)31-18-16(26-5-6-27-18)12-8-13(30-10-29-12)25-4-3-19(22,23)24/h5-6,8-10H,2-4,7H2,1H3,(H,25,29,30)(H2,27,28,31,32)
InChIKeyFRZDSBAWMXEVKI-UHFFFAOYSA-N
XLogP3.87
TPSA134.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.47
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-difluoro-4-[[3-[6-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide?
The IUPAC name of N-[3,5-difluoro-4-[[3-[6-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide (CID 53353393) is N-[3,5-difluoro-4-[[3-[6-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3,5-difluoro-4-[[3-[6-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide?
The canonical SMILES for N-[3,5-difluoro-4-[[3-[6-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ncc(F)c(Nc2nccnc2-c2cc(NCCC(F)(F)F)ncn2)c1F.
What is the InChIKey of N-[3,5-difluoro-4-[[3-[6-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide?
The InChIKey is FRZDSBAWMXEVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5N8O2S/c1-2-7-35(33,34)32-17-14(21)15(11(20)9-28-17)31-18-16(26-5-6-27-18)12-8-13(30-10-29-12)25-4-3-19(22,23)24/h5-6,8-10H,2-4,7H2,1H3,(H,25,29,30)(H2,27,28,31,32).
What are the key properties of N-[3,5-difluoro-4-[[3-[6-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide?
N-[3,5-difluoro-4-[[3-[6-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide has a molecular weight of 518.47 g/mol, XLogP of 3.87, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-difluoro-4-[[3-[6-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide is sourced from PubChem (CID 53353393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).