N-[[3-[2-[5-amino-2-(1,2,3,6-tetrahydropyridin-4-yl)-5H-pyrrolo[3,4-b]pyridin-7-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide

C27H26FN7O2S — CID 145251473

IUPACN-[[3-[2-[5-amino-2-(1,2,3,6-tetrahydropyridin-4-yl)-5H-pyrrolo[3,4-b]pyridin-7-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2ccnc3[nH]c(C4=NC(N)c5ccc(C6=CCNCC6)nc54)cc23)c1
InChIInChI=1S/C27H26FN7O2S/c1-38(36,37)32-14-15-10-17(12-18(28)11-15)19-6-9-31-27-21(19)13-23(34-27)25-24-20(26(29)35-25)2-3-22(33-24)16-4-7-30-8-5-16/h2-4,6,9-13,26,30,32H,5,7-8,14,29H2,1H3,(H,31,34)
InChIKeyIWNAXJAITBSSGW-UHFFFAOYSA-N
MW531.62 g/mol
LogP3.00
Rot. Bonds6

About N-[[3-[2-[5-amino-2-(1,2,3,6-tetrahydropyridin-4-yl)-5H-pyrrolo[3,4-b]pyridin-7-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide

N-[[3-[2-[5-amino-2-(1,2,3,6-tetrahydropyridin-4-yl)-5H-pyrrolo[3,4-b]pyridin-7-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (PubChem CID 145251473) has the molecular formula C27H26FN7O2S and a molecular weight of 531.62 g/mol. Its IUPAC name is N-[[3-[2-[5-amino-2-(1,2,3,6-tetrahydropyridin-4-yl)-5H-pyrrolo[3,4-b]pyridin-7-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[5-amino-2-(1,2,3,6-tetrahydropyridin-4-yl)-5H-pyrrolo[3,4-b]pyridin-7-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
PubChem CID145251473
Molecular FormulaC27H26FN7O2S
Molecular Weight531.62 g/mol
Exact Mass531.19
IUPAC NameN-[[3-[2-[5-amino-2-(1,2,3,6-tetrahydropyridin-4-yl)-5H-pyrrolo[3,4-b]pyridin-7-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cc(F)cc(-c2ccnc3[nH]c(C4=NC(N)c5ccc(C6=CCNCC6)nc54)cc23)c1
InChIInChI=1S/C27H26FN7O2S/c1-38(36,37)32-14-15-10-17(12-18(28)11-15)19-6-9-31-27-21(19)13-23(34-27)25-24-20(26(29)35-25)2-3-22(33-24)16-4-7-30-8-5-16/h2-4,6,9-13,26,30,32H,5,7-8,14,29H2,1H3,(H,31,34)
InChIKeyIWNAXJAITBSSGW-UHFFFAOYSA-N
XLogP3.00
TPSA138.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[[3-[2-[5-amino-2-(1,2,3,6-tetrahydropyridin-4-yl)-5H-pyrrolo[3,4-b]pyridin-7-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[5-amino-2-(1,2,3,6-tetrahydropyridin-4-yl)-5H-pyrrolo[3,4-b]pyridin-7-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[2-[5-amino-2-(1,2,3,6-tetrahydropyridin-4-yl)-5H-pyrrolo[3,4-b]pyridin-7-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (CID 145251473) is N-[[3-[2-[5-amino-2-(1,2,3,6-tetrahydropyridin-4-yl)-5H-pyrrolo[3,4-b]pyridin-7-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[2-[5-amino-2-(1,2,3,6-tetrahydropyridin-4-yl)-5H-pyrrolo[3,4-b]pyridin-7-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[2-[5-amino-2-(1,2,3,6-tetrahydropyridin-4-yl)-5H-pyrrolo[3,4-b]pyridin-7-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cc(F)cc(-c2ccnc3[nH]c(C4=NC(N)c5ccc(C6=CCNCC6)nc54)cc23)c1.
What is the InChIKey of N-[[3-[2-[5-amino-2-(1,2,3,6-tetrahydropyridin-4-yl)-5H-pyrrolo[3,4-b]pyridin-7-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
The InChIKey is IWNAXJAITBSSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O2S/c1-38(36,37)32-14-15-10-17(12-18(28)11-15)19-6-9-31-27-21(19)13-23(34-27)25-24-20(26(29)35-25)2-3-22(33-24)16-4-7-30-8-5-16/h2-4,6,9-13,26,30,32H,5,7-8,14,29H2,1H3,(H,31,34).
What are the key properties of N-[[3-[2-[5-amino-2-(1,2,3,6-tetrahydropyridin-4-yl)-5H-pyrrolo[3,4-b]pyridin-7-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?
N-[[3-[2-[5-amino-2-(1,2,3,6-tetrahydropyridin-4-yl)-5H-pyrrolo[3,4-b]pyridin-7-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide has a molecular weight of 531.62 g/mol, XLogP of 3.00, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[5-amino-2-(1,2,3,6-tetrahydropyridin-4-yl)-5H-pyrrolo[3,4-b]pyridin-7-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is sourced from PubChem (CID 145251473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).