N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide

C25H25N5O3S — CID 71229115

IUPACN-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc5c(c4)CNCC5)c3n2)cc1
InChIInChI=1S/C25H25N5O3S/c1-15(2)34(32,33)20-7-5-17(6-8-20)21-13-27-24-23(29-21)22(14-28-24)30-25(31)18-4-3-16-9-10-26-12-19(16)11-18/h3-8,11,13-15,26H,9-10,12H2,1-2H3,(H,27,28)(H,30,31)
InChIKeyCDWQDRNVVZLMPN-UHFFFAOYSA-N
MW475.57 g/mol
LogP3.70
Rot. Bonds5

About N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide

N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide (PubChem CID 71229115) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
PubChem CID71229115
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC NameN-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc5c(c4)CNCC5)c3n2)cc1
InChIInChI=1S/C25H25N5O3S/c1-15(2)34(32,33)20-7-5-17(6-8-20)21-13-27-24-23(29-21)22(14-28-24)30-25(31)18-4-3-16-9-10-26-12-19(16)11-18/h3-8,11,13-15,26H,9-10,12H2,1-2H3,(H,27,28)(H,30,31)
InChIKeyCDWQDRNVVZLMPN-UHFFFAOYSA-N
XLogP3.70
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide?
The IUPAC name of N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide (CID 71229115) is N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide.
What is the SMILES notation for N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide?
The canonical SMILES for N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc5c(c4)CNCC5)c3n2)cc1.
What is the InChIKey of N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide?
The InChIKey is CDWQDRNVVZLMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-15(2)34(32,33)20-7-5-17(6-8-20)21-13-27-24-23(29-21)22(14-28-24)30-25(31)18-4-3-16-9-10-26-12-19(16)11-18/h3-8,11,13-15,26H,9-10,12H2,1-2H3,(H,27,28)(H,30,31).
What are the key properties of N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide?
N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide has a molecular weight of 475.57 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide is sourced from PubChem (CID 71229115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).