[(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]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone

C29H26F3N9O3S — CID 67294481

IUPAC[(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]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2n[nH]c(C(F)(F)F)n2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C29H26F3N9O3S/c1-45(43,44)23-22(17-11-18-8-9-19(12-17)40(18)27(42)25-37-28(39-38-25)29(30,31)32)36-26-20(14-35-41(26)24(23)33)16-7-10-21(34-13-16)15-5-3-2-4-6-15/h2-7,10,13-14,17-19H,8-9,11-12,33H2,1H3,(H,37,38,39)/t17?,18-,19+
InChIKeyWTLJYISYXQBJEL-YQQQUEKLSA-N
MW637.65 g/mol
LogP4.13
Rot. Bonds5

About [(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]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone

[(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]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone (PubChem CID 67294481) has the molecular formula C29H26F3N9O3S and a molecular weight of 637.65 g/mol. Its IUPAC name is [(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]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone.

Molecular Properties

Compound Name[(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]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone
PubChem CID67294481
Molecular FormulaC29H26F3N9O3S
Molecular Weight637.65 g/mol
Exact Mass637.18
IUPAC Name[(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]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2n[nH]c(C(F)(F)F)n2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C29H26F3N9O3S/c1-45(43,44)23-22(17-11-18-8-9-19(12-17)40(18)27(42)25-37-28(39-38-25)29(30,31)32)36-26-20(14-35-41(26)24(23)33)16-7-10-21(34-13-16)15-5-3-2-4-6-15/h2-7,10,13-14,17-19H,8-9,11-12,33H2,1H3,(H,37,38,39)/t17?,18-,19+
InChIKeyWTLJYISYXQBJEL-YQQQUEKLSA-N
XLogP4.13
TPSA165.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.65
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(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]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone?
The IUPAC name of [(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]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone (CID 67294481) is [(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]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone.
What is the SMILES notation for [(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]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone?
The canonical SMILES for [(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]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone is CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2n[nH]c(C(F)(F)F)n2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.
What is the InChIKey of [(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]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone?
The InChIKey is WTLJYISYXQBJEL-YQQQUEKLSA-N. The full InChI is InChI=1S/C29H26F3N9O3S/c1-45(43,44)23-22(17-11-18-8-9-19(12-17)40(18)27(42)25-37-28(39-38-25)29(30,31)32)36-26-20(14-35-41(26)24(23)33)16-7-10-21(34-13-16)15-5-3-2-4-6-15/h2-7,10,13-14,17-19H,8-9,11-12,33H2,1H3,(H,37,38,39)/t17?,18-,19+.
What are the key properties of [(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]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone?
[(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]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone has a molecular weight of 637.65 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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]-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 67294481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).