[(1R,5S)-3-[7-amino-3-[6-[4-(fluoromethoxy)phenyl]-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

C29H28FN9O4S — CID 67294495

IUPAC[(1R,5S)-3-[7-amino-3-[6-[4-(fluoromethoxy)phenyl]-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(OCF)cc4)nc3)cnn2c1N
InChIInChI=1S/C29H28FN9O4S/c1-44(41,42)25-24(18-10-19-5-6-20(11-18)38(19)29(40)27-33-15-34-37-27)36-28-22(13-35-39(28)26(25)31)17-4-9-23(32-12-17)16-2-7-21(8-3-16)43-14-30/h2-4,7-9,12-13,15,18-20H,5-6,10-11,14,31H2,1H3,(H,33,34,37)/t18?,19-,20+
InChIKeyOFLHHNBAHLGKOC-IHWFROFDSA-N
MW617.67 g/mol
LogP3.42
Rot. Bonds7

About [(1R,5S)-3-[7-amino-3-[6-[4-(fluoromethoxy)phenyl]-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-[4-(fluoromethoxy)phenyl]-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 67294495) has the molecular formula C29H28FN9O4S and a molecular weight of 617.67 g/mol. Its IUPAC name is [(1R,5S)-3-[7-amino-3-[6-[4-(fluoromethoxy)phenyl]-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-[4-(fluoromethoxy)phenyl]-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 CID67294495
Molecular FormulaC29H28FN9O4S
Molecular Weight617.67 g/mol
Exact Mass617.20
IUPAC Name[(1R,5S)-3-[7-amino-3-[6-[4-(fluoromethoxy)phenyl]-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(OCF)cc4)nc3)cnn2c1N
InChIInChI=1S/C29H28FN9O4S/c1-44(41,42)25-24(18-10-19-5-6-20(11-18)38(19)29(40)27-33-15-34-37-27)36-28-22(13-35-39(28)26(25)31)17-4-9-23(32-12-17)16-2-7-21(8-3-16)43-14-30/h2-4,7-9,12-13,15,18-20H,5-6,10-11,14,31H2,1H3,(H,33,34,37)/t18?,19-,20+
InChIKeyOFLHHNBAHLGKOC-IHWFROFDSA-N
XLogP3.42
TPSA174.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.67
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(1R,5S)-3-[7-amino-3-[6-[4-(fluoromethoxy)phenyl]-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-[4-(fluoromethoxy)phenyl]-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-[4-(fluoromethoxy)phenyl]-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 67294495) is [(1R,5S)-3-[7-amino-3-[6-[4-(fluoromethoxy)phenyl]-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-[4-(fluoromethoxy)phenyl]-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-[4-(fluoromethoxy)phenyl]-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(OCF)cc4)nc3)cnn2c1N.
What is the InChIKey of [(1R,5S)-3-[7-amino-3-[6-[4-(fluoromethoxy)phenyl]-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 OFLHHNBAHLGKOC-IHWFROFDSA-N. The full InChI is InChI=1S/C29H28FN9O4S/c1-44(41,42)25-24(18-10-19-5-6-20(11-18)38(19)29(40)27-33-15-34-37-27)36-28-22(13-35-39(28)26(25)31)17-4-9-23(32-12-17)16-2-7-21(8-3-16)43-14-30/h2-4,7-9,12-13,15,18-20H,5-6,10-11,14,31H2,1H3,(H,33,34,37)/t18?,19-,20+.
What are the key properties of [(1R,5S)-3-[7-amino-3-[6-[4-(fluoromethoxy)phenyl]-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-[4-(fluoromethoxy)phenyl]-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 617.67 g/mol, XLogP of 3.42, 7 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-[4-(fluoromethoxy)phenyl]-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 67294495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).