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

C29H27F2N9O4S — CID 71115701

IUPAC[(1R,5S)-3-[7-amino-3-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]-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(-c2ccc(-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/C29H27F2N9O4S/c1-44-21-8-6-18(22(30)23(21)31)20-7-3-14(11-33-20)19-12-36-40-26(32)25(45(2,42)43)24(37-28(19)40)15-9-16-4-5-17(10-15)39(16)29(41)27-34-13-35-38-27/h3,6-8,11-13,15-17H,4-5,9-10,32H2,1-2H3,(H,34,35,38)/t15?,16-,17+
InChIKeyKQTTXKOMGIUZGP-ALOPSCKCSA-N
MW635.66 g/mol
LogP3.40
Rot. Bonds6

About [(1R,5S)-3-[7-amino-3-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]-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-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]-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 71115701) has the molecular formula C29H27F2N9O4S and a molecular weight of 635.66 g/mol. Its IUPAC name is [(1R,5S)-3-[7-amino-3-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]-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-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]-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 CID71115701
Molecular FormulaC29H27F2N9O4S
Molecular Weight635.66 g/mol
Exact Mass635.19
IUPAC Name[(1R,5S)-3-[7-amino-3-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]-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(-c2ccc(-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/C29H27F2N9O4S/c1-44-21-8-6-18(22(30)23(21)31)20-7-3-14(11-33-20)19-12-36-40-26(32)25(45(2,42)43)24(37-28(19)40)15-9-16-4-5-17(10-15)39(16)29(41)27-34-13-35-38-27/h3,6-8,11-13,15-17H,4-5,9-10,32H2,1-2H3,(H,34,35,38)/t15?,16-,17+
InChIKeyKQTTXKOMGIUZGP-ALOPSCKCSA-N
XLogP3.40
TPSA174.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.66
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(1R,5S)-3-[7-amino-3-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]-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-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]-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-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]-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 71115701) is [(1R,5S)-3-[7-amino-3-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]-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-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]-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-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]-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(-c2ccc(-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-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]-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 KQTTXKOMGIUZGP-ALOPSCKCSA-N. The full InChI is InChI=1S/C29H27F2N9O4S/c1-44-21-8-6-18(22(30)23(21)31)20-7-3-14(11-33-20)19-12-36-40-26(32)25(45(2,42)43)24(37-28(19)40)15-9-16-4-5-17(10-15)39(16)29(41)27-34-13-35-38-27/h3,6-8,11-13,15-17H,4-5,9-10,32H2,1-2H3,(H,34,35,38)/t15?,16-,17+.
What are the key properties of [(1R,5S)-3-[7-amino-3-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]-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-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]-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 635.66 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-[7-amino-3-[6-(2,3-difluoro-4-methoxyphenyl)-3-pyridinyl]-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 71115701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).