[(1R,5S)-3-[7-amino-3-[6-(2,4-difluorophenyl)-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

C28H25F2N9O3S — CID 67294787

IUPAC[(1R,5S)-3-[7-amino-3-[6-(2,4-difluorophenyl)-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
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccc(F)cc4F)nc3)cnn2c1N
InChIInChI=1S/C28H25F2N9O3S/c1-43(41,42)24-23(15-8-17-4-5-18(9-15)38(17)28(40)26-33-13-34-37-26)36-27-20(12-35-39(27)25(24)31)14-2-7-22(32-11-14)19-6-3-16(29)10-21(19)30/h2-3,6-7,10-13,15,17-18H,4-5,8-9,31H2,1H3,(H,33,34,37)/t15?,17-,18+
InChIKeyMXYVNLOJSIUGOA-ZNXRZULTSA-N
MW605.63 g/mol
LogP3.39
Rot. Bonds5

About [(1R,5S)-3-[7-amino-3-[6-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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 67294787) has the molecular formula C28H25F2N9O3S and a molecular weight of 605.63 g/mol. Its IUPAC name is [(1R,5S)-3-[7-amino-3-[6-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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 CID67294787
Molecular FormulaC28H25F2N9O3S
Molecular Weight605.63 g/mol
Exact Mass605.18
IUPAC Name[(1R,5S)-3-[7-amino-3-[6-(2,4-difluorophenyl)-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
SMILESCS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccc(F)cc4F)nc3)cnn2c1N
InChIInChI=1S/C28H25F2N9O3S/c1-43(41,42)24-23(15-8-17-4-5-18(9-15)38(17)28(40)26-33-13-34-37-26)36-27-20(12-35-39(27)25(24)31)14-2-7-22(32-11-14)19-6-3-16(29)10-21(19)30/h2-3,6-7,10-13,15,17-18H,4-5,8-9,31H2,1H3,(H,33,34,37)/t15?,17-,18+
InChIKeyMXYVNLOJSIUGOA-ZNXRZULTSA-N
XLogP3.39
TPSA165.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.63
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-[7-amino-3-[6-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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 67294787) is [(1R,5S)-3-[7-amino-3-[6-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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 CS(=O)(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(-c4ccc(F)cc4F)nc3)cnn2c1N.
What is the InChIKey of [(1R,5S)-3-[7-amino-3-[6-(2,4-difluorophenyl)-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 MXYVNLOJSIUGOA-ZNXRZULTSA-N. The full InChI is InChI=1S/C28H25F2N9O3S/c1-43(41,42)24-23(15-8-17-4-5-18(9-15)38(17)28(40)26-33-13-34-37-26)36-27-20(12-35-39(27)25(24)31)14-2-7-22(32-11-14)19-6-3-16(29)10-21(19)30/h2-3,6-7,10-13,15,17-18H,4-5,8-9,31H2,1H3,(H,33,34,37)/t15?,17-,18+.
What are the key properties of [(1R,5S)-3-[7-amino-3-[6-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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 605.63 g/mol, XLogP of 3.39, 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-3-[6-(2,4-difluorophenyl)-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 67294787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).