1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one

C26H26F3N7O4S2 — CID 67294480

IUPAC1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one
SMILESCc1cnc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)C(O)C(F)(F)F)nc34)cn2)s1
InChIInChI=1S/C26H26F3N7O4S2/c1-12-9-32-24(41-12)18-6-3-13(10-31-18)17-11-33-36-22(30)20(42(2,39)40)19(34-23(17)36)14-7-15-4-5-16(8-14)35(15)25(38)21(37)26(27,28)29/h3,6,9-11,14-16,21,37H,4-5,7-8,30H2,1-2H3/t14?,15-,16+,21?
InChIKeyCYLHMAFTEGFTMA-CUXMIQLJSA-N
MW621.67 g/mol
LogP3.37
Rot. Bonds5

About 1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one

1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one (PubChem CID 67294480) has the molecular formula C26H26F3N7O4S2 and a molecular weight of 621.67 g/mol. Its IUPAC name is 1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one
PubChem CID67294480
Molecular FormulaC26H26F3N7O4S2
Molecular Weight621.67 g/mol
Exact Mass621.14
IUPAC Name1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one
SMILESCc1cnc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)C(O)C(F)(F)F)nc34)cn2)s1
InChIInChI=1S/C26H26F3N7O4S2/c1-12-9-32-24(41-12)18-6-3-13(10-31-18)17-11-33-36-22(30)20(42(2,39)40)19(34-23(17)36)14-7-15-4-5-16(8-14)35(15)25(38)21(37)26(27,28)29/h3,6,9-11,14-16,21,37H,4-5,7-8,30H2,1-2H3/t14?,15-,16+,21?
InChIKeyCYLHMAFTEGFTMA-CUXMIQLJSA-N
XLogP3.37
TPSA156.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.67
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one?
The IUPAC name of 1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one (CID 67294480) is 1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one.
What is the SMILES notation for 1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one?
The canonical SMILES for 1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one is Cc1cnc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)C(O)C(F)(F)F)nc34)cn2)s1.
What is the InChIKey of 1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one?
The InChIKey is CYLHMAFTEGFTMA-CUXMIQLJSA-N. The full InChI is InChI=1S/C26H26F3N7O4S2/c1-12-9-32-24(41-12)18-6-3-13(10-31-18)17-11-33-36-22(30)20(42(2,39)40)19(34-23(17)36)14-7-15-4-5-16(8-14)35(15)25(38)21(37)26(27,28)29/h3,6,9-11,14-16,21,37H,4-5,7-8,30H2,1-2H3/t14?,15-,16+,21?.
What are the key properties of 1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one?
1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one has a molecular weight of 621.67 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one is sourced from PubChem (CID 67294480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).