7-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-6,8-difluoro-1,2,3,4-tetrahydroisoquinoline

C23H20F2N6O2S — CID 134326753

IUPAC7-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-6,8-difluoro-1,2,3,4-tetrahydroisoquinoline
SMILESO=S(=O)(c1ccc(-c2n[nH]c3cnc(-c4c(F)cc5c(c4F)CNCC5)nc23)cc1)N1CCC1
InChIInChI=1S/C23H20F2N6O2S/c24-17-10-14-6-7-26-11-16(14)20(25)19(17)23-27-12-18-22(28-23)21(30-29-18)13-2-4-15(5-3-13)34(32,33)31-8-1-9-31/h2-5,10,12,26H,1,6-9,11H2,(H,29,30)
InChIKeyJNQYWIGSDLKDQG-UHFFFAOYSA-N
MW482.52 g/mol
LogP3.01
Rot. Bonds4

About 7-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-6,8-difluoro-1,2,3,4-tetrahydroisoquinoline

7-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-6,8-difluoro-1,2,3,4-tetrahydroisoquinoline (PubChem CID 134326753) has the molecular formula C23H20F2N6O2S and a molecular weight of 482.52 g/mol. Its IUPAC name is 7-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-6,8-difluoro-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name7-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-6,8-difluoro-1,2,3,4-tetrahydroisoquinoline
PubChem CID134326753
Molecular FormulaC23H20F2N6O2S
Molecular Weight482.52 g/mol
Exact Mass482.13
IUPAC Name7-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-6,8-difluoro-1,2,3,4-tetrahydroisoquinoline
SMILESO=S(=O)(c1ccc(-c2n[nH]c3cnc(-c4c(F)cc5c(c4F)CNCC5)nc23)cc1)N1CCC1
InChIInChI=1S/C23H20F2N6O2S/c24-17-10-14-6-7-26-11-16(14)20(25)19(17)23-27-12-18-22(28-23)21(30-29-18)13-2-4-15(5-3-13)34(32,33)31-8-1-9-31/h2-5,10,12,26H,1,6-9,11H2,(H,29,30)
InChIKeyJNQYWIGSDLKDQG-UHFFFAOYSA-N
XLogP3.01
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-6,8-difluoro-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 7-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-6,8-difluoro-1,2,3,4-tetrahydroisoquinoline (CID 134326753) is 7-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-6,8-difluoro-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 7-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-6,8-difluoro-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 7-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-6,8-difluoro-1,2,3,4-tetrahydroisoquinoline is O=S(=O)(c1ccc(-c2n[nH]c3cnc(-c4c(F)cc5c(c4F)CNCC5)nc23)cc1)N1CCC1.
What is the InChIKey of 7-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-6,8-difluoro-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is JNQYWIGSDLKDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O2S/c24-17-10-14-6-7-26-11-16(14)20(25)19(17)23-27-12-18-22(28-23)21(30-29-18)13-2-4-15(5-3-13)34(32,33)31-8-1-9-31/h2-5,10,12,26H,1,6-9,11H2,(H,29,30).
What are the key properties of 7-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-6,8-difluoro-1,2,3,4-tetrahydroisoquinoline?
7-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-6,8-difluoro-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 482.52 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-6,8-difluoro-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 134326753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).