5-[[1-(3-fluoro-4-methylphenyl)-2-(1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide

C30H34FN6O4S+ — CID 178149646

IUPAC5-[[1-(3-fluoro-4-methylphenyl)-2-(1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide
SMILESC=CC(=O)[N+]1=CCN(CC(Nc2cnc(C(=O)Nc3ncc(S(C)(=O)=O)cc3C)c(C)c2)c2ccc(C)c(F)c2)CC1
InChIInChI=1S/C30H33FN6O4S/c1-6-27(38)37-11-9-36(10-12-37)18-26(22-8-7-19(2)25(31)15-22)34-23-13-20(3)28(32-16-23)30(39)35-29-21(4)14-24(17-33-29)42(5,40)41/h6-8,11,13-17,26H,1,9-10,12,18H2,2-5H3,(H-,33,34,35,39)/p+1
InChIKeyACXURHFWJBHLTE-UHFFFAOYSA-O
MW593.71 g/mol
LogP3.46
Rot. Bonds9

About 5-[[1-(3-fluoro-4-methylphenyl)-2-(1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide

5-[[1-(3-fluoro-4-methylphenyl)-2-(1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide (PubChem CID 178149646) has the molecular formula C30H34FN6O4S+ and a molecular weight of 593.71 g/mol. Its IUPAC name is 5-[[1-(3-fluoro-4-methylphenyl)-2-(1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[1-(3-fluoro-4-methylphenyl)-2-(1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide
PubChem CID178149646
Molecular FormulaC30H34FN6O4S+
Molecular Weight593.71 g/mol
Exact Mass593.23
IUPAC Name5-[[1-(3-fluoro-4-methylphenyl)-2-(1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide
SMILESC=CC(=O)[N+]1=CCN(CC(Nc2cnc(C(=O)Nc3ncc(S(C)(=O)=O)cc3C)c(C)c2)c2ccc(C)c(F)c2)CC1
InChIInChI=1S/C30H33FN6O4S/c1-6-27(38)37-11-9-36(10-12-37)18-26(22-8-7-19(2)25(31)15-22)34-23-13-20(3)28(32-16-23)30(39)35-29-21(4)14-24(17-33-29)42(5,40)41/h6-8,11,13-17,26H,1,9-10,12,18H2,2-5H3,(H-,33,34,35,39)/p+1
InChIKeyACXURHFWJBHLTE-UHFFFAOYSA-O
XLogP3.46
TPSA124.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.71
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-fluoro-4-methylphenyl)-2-(1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide?
The IUPAC name of 5-[[1-(3-fluoro-4-methylphenyl)-2-(1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide (CID 178149646) is 5-[[1-(3-fluoro-4-methylphenyl)-2-(1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[[1-(3-fluoro-4-methylphenyl)-2-(1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide?
The canonical SMILES for 5-[[1-(3-fluoro-4-methylphenyl)-2-(1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide is C=CC(=O)[N+]1=CCN(CC(Nc2cnc(C(=O)Nc3ncc(S(C)(=O)=O)cc3C)c(C)c2)c2ccc(C)c(F)c2)CC1.
What is the InChIKey of 5-[[1-(3-fluoro-4-methylphenyl)-2-(1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide?
The InChIKey is ACXURHFWJBHLTE-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H33FN6O4S/c1-6-27(38)37-11-9-36(10-12-37)18-26(22-8-7-19(2)25(31)15-22)34-23-13-20(3)28(32-16-23)30(39)35-29-21(4)14-24(17-33-29)42(5,40)41/h6-8,11,13-17,26H,1,9-10,12,18H2,2-5H3,(H-,33,34,35,39)/p+1.
What are the key properties of 5-[[1-(3-fluoro-4-methylphenyl)-2-(1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide?
5-[[1-(3-fluoro-4-methylphenyl)-2-(1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide has a molecular weight of 593.71 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-fluoro-4-methylphenyl)-2-(1-prop-2-enoyl-3,5-dihydro-2H-pyrazin-1-ium-4-yl)ethyl]amino]-3-methyl-N-(3-methyl-5-methylsulfonyl-2-pyridinyl)pyridine-2-carboxamide is sourced from PubChem (CID 178149646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).