1-[(1R,5S)-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]-3,3,3-trifluoro-2-hydroxypropan-1-one

C28H27F3N6O4S — CID 67294773

IUPAC1-[(1R,5S)-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]-3,3,3-trifluoro-2-hydroxypropan-1-one
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)C(O)C(F)(F)F)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C28H27F3N6O4S/c1-42(40,41)23-22(17-11-18-8-9-19(12-17)36(18)27(39)24(38)28(29,30)31)35-26-20(14-34-37(26)25(23)32)16-7-10-21(33-13-16)15-5-3-2-4-6-15/h2-7,10,13-14,17-19,24,38H,8-9,11-12,32H2,1H3/t17?,18-,19+,24?
InChIKeyZMWKPHDUMVEBRL-JHFJLTJKSA-N
MW600.62 g/mol
LogP3.60
Rot. Bonds5

About 1-[(1R,5S)-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]-3,3,3-trifluoro-2-hydroxypropan-1-one

1-[(1R,5S)-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]-3,3,3-trifluoro-2-hydroxypropan-1-one (PubChem CID 67294773) has the molecular formula C28H27F3N6O4S and a molecular weight of 600.62 g/mol. Its IUPAC name is 1-[(1R,5S)-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]-3,3,3-trifluoro-2-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[(1R,5S)-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]-3,3,3-trifluoro-2-hydroxypropan-1-one
PubChem CID67294773
Molecular FormulaC28H27F3N6O4S
Molecular Weight600.62 g/mol
Exact Mass600.18
IUPAC Name1-[(1R,5S)-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]-3,3,3-trifluoro-2-hydroxypropan-1-one
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)C(O)C(F)(F)F)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C28H27F3N6O4S/c1-42(40,41)23-22(17-11-18-8-9-19(12-17)36(18)27(39)24(38)28(29,30)31)35-26-20(14-34-37(26)25(23)32)16-7-10-21(33-13-16)15-5-3-2-4-6-15/h2-7,10,13-14,17-19,24,38H,8-9,11-12,32H2,1H3/t17?,18-,19+,24?
InChIKeyZMWKPHDUMVEBRL-JHFJLTJKSA-N
XLogP3.60
TPSA143.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.62
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[(1R,5S)-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]-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-phenyl-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-phenyl-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 67294773) is 1-[(1R,5S)-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]-3,3,3-trifluoro-2-hydroxypropan-1-one.
What is the SMILES notation for 1-[(1R,5S)-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]-3,3,3-trifluoro-2-hydroxypropan-1-one?
The canonical SMILES for 1-[(1R,5S)-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]-3,3,3-trifluoro-2-hydroxypropan-1-one is CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)C(O)C(F)(F)F)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.
What is the InChIKey of 1-[(1R,5S)-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]-3,3,3-trifluoro-2-hydroxypropan-1-one?
The InChIKey is ZMWKPHDUMVEBRL-JHFJLTJKSA-N. The full InChI is InChI=1S/C28H27F3N6O4S/c1-42(40,41)23-22(17-11-18-8-9-19(12-17)36(18)27(39)24(38)28(29,30)31)35-26-20(14-34-37(26)25(23)32)16-7-10-21(33-13-16)15-5-3-2-4-6-15/h2-7,10,13-14,17-19,24,38H,8-9,11-12,32H2,1H3/t17?,18-,19+,24?.
What are the key properties of 1-[(1R,5S)-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]-3,3,3-trifluoro-2-hydroxypropan-1-one?
1-[(1R,5S)-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]-3,3,3-trifluoro-2-hydroxypropan-1-one has a molecular weight of 600.62 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-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]-3,3,3-trifluoro-2-hydroxypropan-1-one is sourced from PubChem (CID 67294773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).