1,1,1-trifluoro-2-[4-[(2S)-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

C24H24F3N5O3S2 — CID 66582534

IUPAC1,1,1-trifluoro-2-[4-[(2S)-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESCC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2Cn2ccc3nccnc32)cc1)C(F)(F)F
InChIInChI=1S/C24H24F3N5O3S2/c1-23(33,24(25,26)27)17-4-6-18(7-5-17)32-13-12-31(37(34,35)21-3-2-14-36-21)16-19(32)15-30-11-8-20-22(30)29-10-9-28-20/h2-11,14,19,33H,12-13,15-16H2,1H3/t19-,23?/m0/s1
InChIKeyITYGRFSAHGDGAF-HSTJUUNISA-N
MW551.62 g/mol
LogP3.84
Rot. Bonds6

About 1,1,1-trifluoro-2-[4-[(2S)-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

1,1,1-trifluoro-2-[4-[(2S)-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol (PubChem CID 66582534) has the molecular formula C24H24F3N5O3S2 and a molecular weight of 551.62 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-[(2S)-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[4-[(2S)-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
PubChem CID66582534
Molecular FormulaC24H24F3N5O3S2
Molecular Weight551.62 g/mol
Exact Mass551.13
IUPAC Name1,1,1-trifluoro-2-[4-[(2S)-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESCC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2Cn2ccc3nccnc32)cc1)C(F)(F)F
InChIInChI=1S/C24H24F3N5O3S2/c1-23(33,24(25,26)27)17-4-6-18(7-5-17)32-13-12-31(37(34,35)21-3-2-14-36-21)16-19(32)15-30-11-8-20-22(30)29-10-9-28-20/h2-11,14,19,33H,12-13,15-16H2,1H3/t19-,23?/m0/s1
InChIKeyITYGRFSAHGDGAF-HSTJUUNISA-N
XLogP3.84
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.62
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[4-[(2S)-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[4-[(2S)-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol (CID 66582534) is 1,1,1-trifluoro-2-[4-[(2S)-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[4-[(2S)-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[4-[(2S)-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol is CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2Cn2ccc3nccnc32)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[4-[(2S)-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The InChIKey is ITYGRFSAHGDGAF-HSTJUUNISA-N. The full InChI is InChI=1S/C24H24F3N5O3S2/c1-23(33,24(25,26)27)17-4-6-18(7-5-17)32-13-12-31(37(34,35)21-3-2-14-36-21)16-19(32)15-30-11-8-20-22(30)29-10-9-28-20/h2-11,14,19,33H,12-13,15-16H2,1H3/t19-,23?/m0/s1.
What are the key properties of 1,1,1-trifluoro-2-[4-[(2S)-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
1,1,1-trifluoro-2-[4-[(2S)-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol has a molecular weight of 551.62 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[4-[(2S)-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 66582534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).