(2S)-1,1,1-trifluoro-3-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol

C22H22F3N7O — CID 53374272

IUPAC(2S)-1,1,1-trifluoro-3-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol
SMILESCc1nc2ccccc2nc1-c1cc2nc(N3CCCC3)cc(NC[C@H](O)C(F)(F)F)n2n1
InChIInChI=1S/C22H22F3N7O/c1-13-21(28-15-7-3-2-6-14(15)27-13)16-10-20-29-19(31-8-4-5-9-31)11-18(32(20)30-16)26-12-17(33)22(23,24)25/h2-3,6-7,10-11,17,26,33H,4-5,8-9,12H2,1H3/t17-/m0/s1
InChIKeyGSTVEULKMNBCLW-KRWDZBQOSA-N
MW457.46 g/mol
LogP3.58
Rot. Bonds5

About (2S)-1,1,1-trifluoro-3-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol

(2S)-1,1,1-trifluoro-3-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol (PubChem CID 53374272) has the molecular formula C22H22F3N7O and a molecular weight of 457.46 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-3-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-3-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol
PubChem CID53374272
Molecular FormulaC22H22F3N7O
Molecular Weight457.46 g/mol
Exact Mass457.18
IUPAC Name(2S)-1,1,1-trifluoro-3-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol
SMILESCc1nc2ccccc2nc1-c1cc2nc(N3CCCC3)cc(NC[C@H](O)C(F)(F)F)n2n1
InChIInChI=1S/C22H22F3N7O/c1-13-21(28-15-7-3-2-6-14(15)27-13)16-10-20-29-19(31-8-4-5-9-31)11-18(32(20)30-16)26-12-17(33)22(23,24)25/h2-3,6-7,10-11,17,26,33H,4-5,8-9,12H2,1H3/t17-/m0/s1
InChIKeyGSTVEULKMNBCLW-KRWDZBQOSA-N
XLogP3.58
TPSA91.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-1,1,1-trifluoro-3-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-3-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-3-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol (CID 53374272) is (2S)-1,1,1-trifluoro-3-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-3-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-3-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol is Cc1nc2ccccc2nc1-c1cc2nc(N3CCCC3)cc(NC[C@H](O)C(F)(F)F)n2n1.
What is the InChIKey of (2S)-1,1,1-trifluoro-3-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol?
The InChIKey is GSTVEULKMNBCLW-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22F3N7O/c1-13-21(28-15-7-3-2-6-14(15)27-13)16-10-20-29-19(31-8-4-5-9-31)11-18(32(20)30-16)26-12-17(33)22(23,24)25/h2-3,6-7,10-11,17,26,33H,4-5,8-9,12H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-3-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol?
(2S)-1,1,1-trifluoro-3-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol has a molecular weight of 457.46 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-3-[[2-(3-methylquinoxalin-2-yl)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propan-2-ol is sourced from PubChem (CID 53374272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).