2-[bis(methylsulfonyl)amino]-N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide

C28H23FN8O6S2 — CID 137145387

IUPAC2-[bis(methylsulfonyl)amino]-N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(O)cc(F)c6)nccc5[nH]4)c3c2)c1)S(C)(=O)=O
InChIInChI=1S/C28H23FN8O6S2/c1-44(40,41)37(45(2,42)43)14-25(39)33-19-6-16(11-30-13-19)17-8-22-27(35-36-28(22)32-12-17)24-10-21-23(34-24)3-4-31-26(21)15-5-18(29)9-20(38)7-15/h3-13,34,38H,14H2,1-2H3,(H,33,39)(H,32,35,36)
InChIKeyYVRRRCYIQALKBM-UHFFFAOYSA-N
MW650.67 g/mol
LogP3.23
Rot. Bonds8

About 2-[bis(methylsulfonyl)amino]-N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide

2-[bis(methylsulfonyl)amino]-N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide (PubChem CID 137145387) has the molecular formula C28H23FN8O6S2 and a molecular weight of 650.67 g/mol. Its IUPAC name is 2-[bis(methylsulfonyl)amino]-N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[bis(methylsulfonyl)amino]-N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
PubChem CID137145387
Molecular FormulaC28H23FN8O6S2
Molecular Weight650.67 g/mol
Exact Mass650.12
IUPAC Name2-[bis(methylsulfonyl)amino]-N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(O)cc(F)c6)nccc5[nH]4)c3c2)c1)S(C)(=O)=O
InChIInChI=1S/C28H23FN8O6S2/c1-44(40,41)37(45(2,42)43)14-25(39)33-19-6-16(11-30-13-19)17-8-22-27(35-36-28(22)32-12-17)24-10-21-23(34-24)3-4-31-26(21)15-5-18(29)9-20(38)7-15/h3-13,34,38H,14H2,1-2H3,(H,33,39)(H,32,35,36)
InChIKeyYVRRRCYIQALKBM-UHFFFAOYSA-N
XLogP3.23
TPSA203.99 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.67
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(methylsulfonyl)amino]-N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide?
The IUPAC name of 2-[bis(methylsulfonyl)amino]-N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide (CID 137145387) is 2-[bis(methylsulfonyl)amino]-N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[bis(methylsulfonyl)amino]-N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-[bis(methylsulfonyl)amino]-N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide is CS(=O)(=O)N(CC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(O)cc(F)c6)nccc5[nH]4)c3c2)c1)S(C)(=O)=O.
What is the InChIKey of 2-[bis(methylsulfonyl)amino]-N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide?
The InChIKey is YVRRRCYIQALKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN8O6S2/c1-44(40,41)37(45(2,42)43)14-25(39)33-19-6-16(11-30-13-19)17-8-22-27(35-36-28(22)32-12-17)24-10-21-23(34-24)3-4-31-26(21)15-5-18(29)9-20(38)7-15/h3-13,34,38H,14H2,1-2H3,(H,33,39)(H,32,35,36).
What are the key properties of 2-[bis(methylsulfonyl)amino]-N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide?
2-[bis(methylsulfonyl)amino]-N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide has a molecular weight of 650.67 g/mol, XLogP of 3.23, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(methylsulfonyl)amino]-N-[5-[3-[4-(3-fluoro-5-hydroxyphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 137145387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).