2-amino-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-trifluoropropan-1-one

C26H27F3N8O3S2 — CID 67294327

IUPAC2-amino-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-trifluoropropan-1-one
SMILESCc1cnc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)C(N)C(F)(F)F)nc34)cn2)s1
InChIInChI=1S/C26H27F3N8O3S2/c1-12-9-33-24(41-12)18-6-3-13(10-32-18)17-11-34-37-22(31)20(42(2,39)40)19(35-23(17)37)14-7-15-4-5-16(8-14)36(15)25(38)21(30)26(27,28)29/h3,6,9-11,14-16,21H,4-5,7-8,30-31H2,1-2H3/t14?,15-,16+,21?
InChIKeyVRTZVDLNQAWGKM-CUXMIQLJSA-N
MW620.68 g/mol
LogP3.34
Rot. Bonds5

About 2-amino-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-trifluoropropan-1-one

2-amino-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-trifluoropropan-1-one (PubChem CID 67294327) has the molecular formula C26H27F3N8O3S2 and a molecular weight of 620.68 g/mol. Its IUPAC name is 2-amino-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-trifluoropropan-1-one.

Molecular Properties

Compound Name2-amino-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-trifluoropropan-1-one
PubChem CID67294327
Molecular FormulaC26H27F3N8O3S2
Molecular Weight620.68 g/mol
Exact Mass620.16
IUPAC Name2-amino-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-trifluoropropan-1-one
SMILESCc1cnc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)C(N)C(F)(F)F)nc34)cn2)s1
InChIInChI=1S/C26H27F3N8O3S2/c1-12-9-33-24(41-12)18-6-3-13(10-32-18)17-11-34-37-22(31)20(42(2,39)40)19(35-23(17)37)14-7-15-4-5-16(8-14)36(15)25(38)21(30)26(27,28)29/h3,6,9-11,14-16,21H,4-5,7-8,30-31H2,1-2H3/t14?,15-,16+,21?
InChIKeyVRTZVDLNQAWGKM-CUXMIQLJSA-N
XLogP3.34
TPSA162.46 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.68
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-amino-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-trifluoropropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-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-trifluoropropan-1-one?
The IUPAC name of 2-amino-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-trifluoropropan-1-one (CID 67294327) is 2-amino-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-trifluoropropan-1-one.
What is the SMILES notation for 2-amino-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-trifluoropropan-1-one?
The canonical SMILES for 2-amino-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-trifluoropropan-1-one is Cc1cnc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)C(N)C(F)(F)F)nc34)cn2)s1.
What is the InChIKey of 2-amino-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-trifluoropropan-1-one?
The InChIKey is VRTZVDLNQAWGKM-CUXMIQLJSA-N. The full InChI is InChI=1S/C26H27F3N8O3S2/c1-12-9-33-24(41-12)18-6-3-13(10-32-18)17-11-34-37-22(31)20(42(2,39)40)19(35-23(17)37)14-7-15-4-5-16(8-14)36(15)25(38)21(30)26(27,28)29/h3,6,9-11,14-16,21H,4-5,7-8,30-31H2,1-2H3/t14?,15-,16+,21?.
What are the key properties of 2-amino-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-trifluoropropan-1-one?
2-amino-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-trifluoropropan-1-one has a molecular weight of 620.68 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-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-trifluoropropan-1-one is sourced from PubChem (CID 67294327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).