[(1R,5S)-3-[7-amino-3-[2-(2,3-difluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone

C28H26F2N10O4S — CID 67294859

IUPAC[(1R,5S)-3-[7-amino-3-[2-(2,3-difluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCOc1ccc(-c2ncc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)c5ncn[nH]5)nc34)cn2)c(F)c1F
InChIInChI=1S/C28H26F2N10O4S/c1-44-19-6-5-17(20(29)21(19)30)25-32-9-14(10-33-25)18-11-36-40-24(31)23(45(2,42)43)22(37-27(18)40)13-7-15-3-4-16(8-13)39(15)28(41)26-34-12-35-38-26/h5-6,9-13,15-16H,3-4,7-8,31H2,1-2H3,(H,34,35,38)/t13?,15-,16+
InChIKeySJWQHZRBKQHCTC-VHRNVKJDSA-N
MW636.65 g/mol
LogP2.79
Rot. Bonds6

About [(1R,5S)-3-[7-amino-3-[2-(2,3-difluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone

[(1R,5S)-3-[7-amino-3-[2-(2,3-difluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 67294859) has the molecular formula C28H26F2N10O4S and a molecular weight of 636.65 g/mol. Its IUPAC name is [(1R,5S)-3-[7-amino-3-[2-(2,3-difluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[(1R,5S)-3-[7-amino-3-[2-(2,3-difluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID67294859
Molecular FormulaC28H26F2N10O4S
Molecular Weight636.65 g/mol
Exact Mass636.18
IUPAC Name[(1R,5S)-3-[7-amino-3-[2-(2,3-difluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCOc1ccc(-c2ncc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)c5ncn[nH]5)nc34)cn2)c(F)c1F
InChIInChI=1S/C28H26F2N10O4S/c1-44-19-6-5-17(20(29)21(19)30)25-32-9-14(10-33-25)18-11-36-40-24(31)23(45(2,42)43)22(37-27(18)40)13-7-15-3-4-16(8-13)39(15)28(41)26-34-12-35-38-26/h5-6,9-13,15-16H,3-4,7-8,31H2,1-2H3,(H,34,35,38)/t13?,15-,16+
InChIKeySJWQHZRBKQHCTC-VHRNVKJDSA-N
XLogP2.79
TPSA187.24 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.65
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(1R,5S)-3-[7-amino-3-[2-(2,3-difluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-[7-amino-3-[2-(2,3-difluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [(1R,5S)-3-[7-amino-3-[2-(2,3-difluoro-4-methoxyphenyl)pyrimidin-5-yl]-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 67294859) is [(1R,5S)-3-[7-amino-3-[2-(2,3-difluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [(1R,5S)-3-[7-amino-3-[2-(2,3-difluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [(1R,5S)-3-[7-amino-3-[2-(2,3-difluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone is COc1ccc(-c2ncc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)c5ncn[nH]5)nc34)cn2)c(F)c1F.
What is the InChIKey of [(1R,5S)-3-[7-amino-3-[2-(2,3-difluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is SJWQHZRBKQHCTC-VHRNVKJDSA-N. The full InChI is InChI=1S/C28H26F2N10O4S/c1-44-19-6-5-17(20(29)21(19)30)25-32-9-14(10-33-25)18-11-36-40-24(31)23(45(2,42)43)22(37-27(18)40)13-7-15-3-4-16(8-13)39(15)28(41)26-34-12-35-38-26/h5-6,9-13,15-16H,3-4,7-8,31H2,1-2H3,(H,34,35,38)/t13?,15-,16+.
What are the key properties of [(1R,5S)-3-[7-amino-3-[2-(2,3-difluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[(1R,5S)-3-[7-amino-3-[2-(2,3-difluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 636.65 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-[7-amino-3-[2-(2,3-difluoro-4-methoxyphenyl)pyrimidin-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 67294859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).