4-[1-[[4-(4-amino-3-methyl-2-oxopyridin-1-ium-1-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide

C30H32FN6O2+ — CID 177353237

IUPAC4-[1-[[4-(4-amino-3-methyl-2-oxopyridin-1-ium-1-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide
SMILESCC1=C(N)C=C=[N+](c2ccnc3c2cc(CN2CC=C(c4c(C)cc(C(=O)N(C)C)cc4F)CC2)n3C)C1=O
InChIInChI=1S/C30H31FN6O2/c1-18-14-21(30(39)34(3)4)15-24(31)27(18)20-7-11-36(12-8-20)17-22-16-23-26(6-10-33-28(23)35(22)5)37-13-9-25(32)19(2)29(37)38/h6-7,9-10,14-16H,8,11-12,17H2,1-5H3,(H-,32,38)/p+1
InChIKeyQLYMQAYXKHNYEF-UHFFFAOYSA-O
MW527.62 g/mol
LogP3.65
Rot. Bonds5

About 4-[1-[[4-(4-amino-3-methyl-2-oxopyridin-1-ium-1-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide

4-[1-[[4-(4-amino-3-methyl-2-oxopyridin-1-ium-1-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide (PubChem CID 177353237) has the molecular formula C30H32FN6O2+ and a molecular weight of 527.62 g/mol. Its IUPAC name is 4-[1-[[4-(4-amino-3-methyl-2-oxopyridin-1-ium-1-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide.

Molecular Properties

Compound Name4-[1-[[4-(4-amino-3-methyl-2-oxopyridin-1-ium-1-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide
PubChem CID177353237
Molecular FormulaC30H32FN6O2+
Molecular Weight527.62 g/mol
Exact Mass527.26
IUPAC Name4-[1-[[4-(4-amino-3-methyl-2-oxopyridin-1-ium-1-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide
SMILESCC1=C(N)C=C=[N+](c2ccnc3c2cc(CN2CC=C(c4c(C)cc(C(=O)N(C)C)cc4F)CC2)n3C)C1=O
InChIInChI=1S/C30H31FN6O2/c1-18-14-21(30(39)34(3)4)15-24(31)27(18)20-7-11-36(12-8-20)17-22-16-23-26(6-10-33-28(23)35(22)5)37-13-9-25(32)19(2)29(37)38/h6-7,9-10,14-16H,8,11-12,17H2,1-5H3,(H-,32,38)/p+1
InChIKeyQLYMQAYXKHNYEF-UHFFFAOYSA-O
XLogP3.65
TPSA87.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[1-[[4-(4-amino-3-methyl-2-oxopyridin-1-ium-1-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-(4-amino-3-methyl-2-oxopyridin-1-ium-1-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide?
The IUPAC name of 4-[1-[[4-(4-amino-3-methyl-2-oxopyridin-1-ium-1-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide (CID 177353237) is 4-[1-[[4-(4-amino-3-methyl-2-oxopyridin-1-ium-1-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide.
What is the SMILES notation for 4-[1-[[4-(4-amino-3-methyl-2-oxopyridin-1-ium-1-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide?
The canonical SMILES for 4-[1-[[4-(4-amino-3-methyl-2-oxopyridin-1-ium-1-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide is CC1=C(N)C=C=[N+](c2ccnc3c2cc(CN2CC=C(c4c(C)cc(C(=O)N(C)C)cc4F)CC2)n3C)C1=O.
What is the InChIKey of 4-[1-[[4-(4-amino-3-methyl-2-oxopyridin-1-ium-1-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide?
The InChIKey is QLYMQAYXKHNYEF-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H31FN6O2/c1-18-14-21(30(39)34(3)4)15-24(31)27(18)20-7-11-36(12-8-20)17-22-16-23-26(6-10-33-28(23)35(22)5)37-13-9-25(32)19(2)29(37)38/h6-7,9-10,14-16H,8,11-12,17H2,1-5H3,(H-,32,38)/p+1.
What are the key properties of 4-[1-[[4-(4-amino-3-methyl-2-oxopyridin-1-ium-1-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide?
4-[1-[[4-(4-amino-3-methyl-2-oxopyridin-1-ium-1-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide has a molecular weight of 527.62 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-(4-amino-3-methyl-2-oxopyridin-1-ium-1-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide is sourced from PubChem (CID 177353237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).