1-[(1S,5R)-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]-2-hydroxyethanone

C27H27F2N7O5S — CID 67294605

IUPAC1-[(1S,5R)-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]-2-hydroxyethanone
SMILESCOc1ccc(-c2ncc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)CO)nc34)cn2)c(F)c1F
InChIInChI=1S/C27H27F2N7O5S/c1-41-19-6-5-17(21(28)22(19)29)26-31-9-14(10-32-26)18-11-33-36-25(30)24(42(2,39)40)23(34-27(18)36)13-7-15-3-4-16(8-13)35(15)20(38)12-37/h5-6,9-11,13,15-16,37H,3-4,7-8,12,30H2,1-2H3/t13?,15-,16+
InChIKeyKFIDXOPVMNSRSU-VHRNVKJDSA-N
MW599.62 g/mol
LogP2.36
Rot. Bonds6

About 1-[(1S,5R)-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]-2-hydroxyethanone

1-[(1S,5R)-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]-2-hydroxyethanone (PubChem CID 67294605) has the molecular formula C27H27F2N7O5S and a molecular weight of 599.62 g/mol. Its IUPAC name is 1-[(1S,5R)-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]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(1S,5R)-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]-2-hydroxyethanone
PubChem CID67294605
Molecular FormulaC27H27F2N7O5S
Molecular Weight599.62 g/mol
Exact Mass599.18
IUPAC Name1-[(1S,5R)-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]-2-hydroxyethanone
SMILESCOc1ccc(-c2ncc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)CO)nc34)cn2)c(F)c1F
InChIInChI=1S/C27H27F2N7O5S/c1-41-19-6-5-17(21(28)22(19)29)26-31-9-14(10-32-26)18-11-33-36-25(30)24(42(2,39)40)23(34-27(18)36)13-7-15-3-4-16(8-13)35(15)20(38)12-37/h5-6,9-11,13,15-16,37H,3-4,7-8,12,30H2,1-2H3/t13?,15-,16+
InChIKeyKFIDXOPVMNSRSU-VHRNVKJDSA-N
XLogP2.36
TPSA165.90 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.62
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-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]-2-hydroxyethanone?
The IUPAC name of 1-[(1S,5R)-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]-2-hydroxyethanone (CID 67294605) is 1-[(1S,5R)-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]-2-hydroxyethanone.
What is the SMILES notation for 1-[(1S,5R)-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]-2-hydroxyethanone?
The canonical SMILES for 1-[(1S,5R)-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]-2-hydroxyethanone is COc1ccc(-c2ncc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5C[C@H]6CC[C@@H](C5)N6C(=O)CO)nc34)cn2)c(F)c1F.
What is the InChIKey of 1-[(1S,5R)-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]-2-hydroxyethanone?
The InChIKey is KFIDXOPVMNSRSU-VHRNVKJDSA-N. The full InChI is InChI=1S/C27H27F2N7O5S/c1-41-19-6-5-17(21(28)22(19)29)26-31-9-14(10-32-26)18-11-33-36-25(30)24(42(2,39)40)23(34-27(18)36)13-7-15-3-4-16(8-13)35(15)20(38)12-37/h5-6,9-11,13,15-16,37H,3-4,7-8,12,30H2,1-2H3/t13?,15-,16+.
What are the key properties of 1-[(1S,5R)-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]-2-hydroxyethanone?
1-[(1S,5R)-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]-2-hydroxyethanone has a molecular weight of 599.62 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-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]-2-hydroxyethanone is sourced from PubChem (CID 67294605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).