2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde

C45H54F3IN12O5S — CID 158873173

IUPAC2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(O)c1ccc(-c2cnn3c(N)c(I)c(C4C[C@H]5CC[C@@H](C4)N5)nc23)cn1.CC(C)(O)c1ccc(-c2cnn3c(N)c(S(C)(=O)=O)c(C4C[C@H]5CC[C@@H](C4)N5)nc23)cn1.O=CC(F)(F)F
InChIInChI=1S/C22H28N6O3S.C21H25IN6O.C2HF3O/c1-22(2,29)17-7-4-12(10-24-17)16-11-25-28-20(23)19(32(3,30)31)18(27-21(16)28)13-8-14-5-6-15(9-13)26-14;1-21(2,29)16-6-3-11(9-24-16)15-10-25-28-19(23)17(22)18(27-20(15)28)12-7-13-4-5-14(8-12)26-13;3-2(4,5)1-6/h4,7,10-11,13-15,26,29H,5-6,8-9,23H2,1-3H3;3,6,9-10,12-14,26,29H,4-5,7-8,23H2,1-2H3;1H/t13?,14-,15+;12?,13-,14+;
InChIKeyJCCFFWJQFZUIQN-UJBNXHIOSA-N
MW1058.97 g/mol
LogP5.95
Rot. Bonds7

About 2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde

2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde (PubChem CID 158873173) has the molecular formula C45H54F3IN12O5S and a molecular weight of 1058.97 g/mol. Its IUPAC name is 2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde
PubChem CID158873173
Molecular FormulaC45H54F3IN12O5S
Molecular Weight1058.97 g/mol
Exact Mass1058.31
IUPAC Name2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(O)c1ccc(-c2cnn3c(N)c(I)c(C4C[C@H]5CC[C@@H](C4)N5)nc23)cn1.CC(C)(O)c1ccc(-c2cnn3c(N)c(S(C)(=O)=O)c(C4C[C@H]5CC[C@@H](C4)N5)nc23)cn1.O=CC(F)(F)F
InChIInChI=1S/C22H28N6O3S.C21H25IN6O.C2HF3O/c1-22(2,29)17-7-4-12(10-24-17)16-11-25-28-20(23)19(32(3,30)31)18(27-21(16)28)13-8-14-5-6-15(9-13)26-14;1-21(2,29)16-6-3-11(9-24-16)15-10-25-28-19(23)17(22)18(27-20(15)28)12-7-13-4-5-14(8-12)26-13;3-2(4,5)1-6/h4,7,10-11,13-15,26,29H,5-6,8-9,23H2,1-3H3;3,6,9-10,12-14,26,29H,4-5,7-8,23H2,1-2H3;1H/t13?,14-,15+;12?,13-,14+;
InChIKeyJCCFFWJQFZUIQN-UJBNXHIOSA-N
XLogP5.95
TPSA253.93 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001058.97
LogP ≤ 55.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

5-(8-azabicyclo[3.2.1]octan-3-yl)-6-iodo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 77261166
5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-amine;hydrochloride
CID 71115479
2-[5-[7-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl]-2-pyridinyl]propan-2-ol
CID 136592244
5-(8-azabicyclo[3.2.1]octan-3-yl)-3-[6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine
CID 77261156
(5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde
CID 118629394
6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 71115863
(1R,5S)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 67295090
[3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 77261289
[(1R,5S)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 67294979
[3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone
CID 77261089
1-[3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
CID 71128131
[(1R,5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
CID 53340293

Frequently Asked Questions

What is the IUPAC name of 2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde (CID 158873173) is 2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde is CC(C)(O)c1ccc(-c2cnn3c(N)c(I)c(C4C[C@H]5CC[C@@H](C4)N5)nc23)cn1.CC(C)(O)c1ccc(-c2cnn3c(N)c(S(C)(=O)=O)c(C4C[C@H]5CC[C@@H](C4)N5)nc23)cn1.O=CC(F)(F)F.
What is the InChIKey of 2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde?
The InChIKey is JCCFFWJQFZUIQN-UJBNXHIOSA-N. The full InChI is InChI=1S/C22H28N6O3S.C21H25IN6O.C2HF3O/c1-22(2,29)17-7-4-12(10-24-17)16-11-25-28-20(23)19(32(3,30)31)18(27-21(16)28)13-8-14-5-6-15(9-13)26-14;1-21(2,29)16-6-3-11(9-24-16)15-10-25-28-19(23)17(22)18(27-20(15)28)12-7-13-4-5-14(8-12)26-13;3-2(4,5)1-6/h4,7,10-11,13-15,26,29H,5-6,8-9,23H2,1-3H3;3,6,9-10,12-14,26,29H,4-5,7-8,23H2,1-2H3;1H/t13?,14-,15+;12?,13-,14+;.
What are the key properties of 2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde?
2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde has a molecular weight of 1058.97 g/mol, XLogP of 5.95, 7 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-iodopyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2-[5-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]propan-2-ol;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158873173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).