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

C24H24F3N5O3S2 — CID 66584075

IUPAC1,1,3-trifluoro-2-[4-[(2S)-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESO=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(CF)C(F)F)cc2)[C@@H](Cn2ccc3nccnc32)C1
InChIInChI=1S/C24H24F3N5O3S2/c25-16-24(33,23(26)27)17-3-5-18(6-4-17)32-12-11-31(37(34,35)21-2-1-13-36-21)15-19(32)14-30-10-7-20-22(30)29-9-8-28-20/h1-10,13,19,23,33H,11-12,14-16H2/t19-,24?/m0/s1
InChIKeyFNIHABSGBVKTOJ-XGLRFROISA-N
MW551.62 g/mol
LogP3.49
Rot. Bonds8

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

1,1,3-trifluoro-2-[4-[(2S)-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol (PubChem CID 66584075) has the molecular formula C24H24F3N5O3S2 and a molecular weight of 551.62 g/mol. Its IUPAC name is 1,1,3-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 Name1,1,3-trifluoro-2-[4-[(2S)-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
PubChem CID66584075
Molecular FormulaC24H24F3N5O3S2
Molecular Weight551.62 g/mol
Exact Mass551.13
IUPAC Name1,1,3-trifluoro-2-[4-[(2S)-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESO=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(CF)C(F)F)cc2)[C@@H](Cn2ccc3nccnc32)C1
InChIInChI=1S/C24H24F3N5O3S2/c25-16-24(33,23(26)27)17-3-5-18(6-4-17)32-12-11-31(37(34,35)21-2-1-13-36-21)15-19(32)14-30-10-7-20-22(30)29-9-8-28-20/h1-10,13,19,23,33H,11-12,14-16H2/t19-,24?/m0/s1
InChIKeyFNIHABSGBVKTOJ-XGLRFROISA-N
XLogP3.49
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.62
LogP ≤ 53.49
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 1,1,3-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 1,1,3-trifluoro-2-[4-[(2S)-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol (CID 66584075) is 1,1,3-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 1,1,3-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 1,1,3-trifluoro-2-[4-[(2S)-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol is O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(CF)C(F)F)cc2)[C@@H](Cn2ccc3nccnc32)C1.
What is the InChIKey of 1,1,3-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 FNIHABSGBVKTOJ-XGLRFROISA-N. The full InChI is InChI=1S/C24H24F3N5O3S2/c25-16-24(33,23(26)27)17-3-5-18(6-4-17)32-12-11-31(37(34,35)21-2-1-13-36-21)15-19(32)14-30-10-7-20-22(30)29-9-8-28-20/h1-10,13,19,23,33H,11-12,14-16H2/t19-,24?/m0/s1.
What are the key properties of 1,1,3-trifluoro-2-[4-[(2S)-2-(pyrrolo[2,3-b]pyrazin-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol?
1,1,3-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 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-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 66584075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).