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N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide

C24H22F5N5O3S2 — CID 121338678

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide
SMILESC#CCN(c1ccc(C(F)(F)C(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1)S(C)(=O)=O
InChIInChI=1S/C24H22F5N5O3S2/c1-3-8-34(39(2,36)37)17-6-4-16(5-7-17)24(28,29)22(35)33-11-9-32(10-12-33)20-19-13-18(14-23(25,26)27)38-21(19)31-15-30-20/h1,4-7,13,15H,8-12,14H2,2H3
InChIKeyZCQXKKJSWZSCKC-UHFFFAOYSA-N
MW587.60 g/mol
LogP3.64
Rot. Bonds7

About N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide

N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide (PubChem CID 121338678) has the molecular formula C24H22F5N5O3S2 and a molecular weight of 587.60 g/mol. Its IUPAC name is N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide
PubChem CID121338678
Molecular FormulaC24H22F5N5O3S2
Molecular Weight587.60 g/mol
Exact Mass587.11
IUPAC NameN-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide
SMILESC#CCN(c1ccc(C(F)(F)C(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1)S(C)(=O)=O
InChIInChI=1S/C24H22F5N5O3S2/c1-3-8-34(39(2,36)37)17-6-4-16(5-7-17)24(28,29)22(35)33-11-9-32(10-12-33)20-19-13-18(14-23(25,26)27)38-21(19)31-15-30-20/h1,4-7,13,15H,8-12,14H2,2H3
InChIKeyZCQXKKJSWZSCKC-UHFFFAOYSA-N
XLogP3.64
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.60
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide?
The IUPAC name of N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide (CID 121338678) is N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide.
What is the SMILES notation for N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide?
The canonical SMILES for N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide is C#CCN(c1ccc(C(F)(F)C(=O)N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1)S(C)(=O)=O.
What is the InChIKey of N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide?
The InChIKey is ZCQXKKJSWZSCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5N5O3S2/c1-3-8-34(39(2,36)37)17-6-4-16(5-7-17)24(28,29)22(35)33-11-9-32(10-12-33)20-19-13-18(14-23(25,26)27)38-21(19)31-15-30-20/h1,4-7,13,15H,8-12,14H2,2H3.
What are the key properties of N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide?
N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide has a molecular weight of 587.60 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1,1-difluoro-2-oxo-2-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethyl]phenyl]-N-prop-2-ynylmethanesulfonamide is sourced from PubChem (CID 121338678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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