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

C29H29FN10O4S — CID 67294682

IUPAC[(1R,5S)-3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-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)c5nc(N)n[nH]5)nc34)cn2)cc1F
InChIInChI=1S/C29H29FN10O4S/c1-44-22-8-4-14(11-20(22)30)21-7-3-15(12-33-21)19-13-34-40-25(31)24(45(2,42)43)23(35-27(19)40)16-9-17-5-6-18(10-16)39(17)28(41)26-36-29(32)38-37-26/h3-4,7-8,11-13,16-18H,5-6,9-10,31H2,1-2H3,(H3,32,36,37,38)/t16?,17-,18+
InChIKeyQLAGDBVWAQXRRI-AYHJJNSGSA-N
MW632.68 g/mol
LogP2.84
Rot. Bonds6

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

[(1R,5S)-3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone (PubChem CID 67294682) has the molecular formula C29H29FN10O4S and a molecular weight of 632.68 g/mol. Its IUPAC name is [(1R,5S)-3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[(1R,5S)-3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone
PubChem CID67294682
Molecular FormulaC29H29FN10O4S
Molecular Weight632.68 g/mol
Exact Mass632.21
IUPAC Name[(1R,5S)-3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-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)c5nc(N)n[nH]5)nc34)cn2)cc1F
InChIInChI=1S/C29H29FN10O4S/c1-44-22-8-4-14(11-20(22)30)21-7-3-15(12-33-21)19-13-34-40-25(31)24(45(2,42)43)23(35-27(19)40)16-9-17-5-6-18(10-16)39(17)28(41)26-36-29(32)38-37-26/h3-4,7-8,11-13,16-18H,5-6,9-10,31H2,1-2H3,(H3,32,36,37,38)/t16?,17-,18+
InChIKeyQLAGDBVWAQXRRI-AYHJJNSGSA-N
XLogP2.84
TPSA200.37 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.68
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [(1R,5S)-3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-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-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [(1R,5S)-3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone (CID 67294682) is [(1R,5S)-3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [(1R,5S)-3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [(1R,5S)-3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-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)c5nc(N)n[nH]5)nc34)cn2)cc1F.
What is the InChIKey of [(1R,5S)-3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is QLAGDBVWAQXRRI-AYHJJNSGSA-N. The full InChI is InChI=1S/C29H29FN10O4S/c1-44-22-8-4-14(11-20(22)30)21-7-3-15(12-33-21)19-13-34-40-25(31)24(45(2,42)43)23(35-27(19)40)16-9-17-5-6-18(10-16)39(17)28(41)26-36-29(32)38-37-26/h3-4,7-8,11-13,16-18H,5-6,9-10,31H2,1-2H3,(H3,32,36,37,38)/t16?,17-,18+.
What are the key properties of [(1R,5S)-3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone?
[(1R,5S)-3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 632.68 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 67294682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).