3-amino-6-(2,6-dimethyl-4-pyridinyl)-N-[[2-fluoro-6-(1-fluoropropoxy)phenyl]methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide

C28H26F3N5O2 — CID 146386488

IUPAC3-amino-6-(2,6-dimethyl-4-pyridinyl)-N-[[2-fluoro-6-(1-fluoropropoxy)phenyl]methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide
SMILESCCC(F)Oc1cccc(F)c1CNC(=O)c1nc(-c2cc(C)nc(C)c2)c(-c2ccc(F)cc2)nc1N
InChIInChI=1S/C28H26F3N5O2/c1-4-23(31)38-22-7-5-6-21(30)20(22)14-33-28(37)26-27(32)36-24(17-8-10-19(29)11-9-17)25(35-26)18-12-15(2)34-16(3)13-18/h5-13,23H,4,14H2,1-3H3,(H2,32,36)(H,33,37)
InChIKeyKXNXUBCQLKOPCT-UHFFFAOYSA-N
MW521.54 g/mol
LogP5.70
Rot. Bonds8

About 3-amino-6-(2,6-dimethyl-4-pyridinyl)-N-[[2-fluoro-6-(1-fluoropropoxy)phenyl]methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide

3-amino-6-(2,6-dimethyl-4-pyridinyl)-N-[[2-fluoro-6-(1-fluoropropoxy)phenyl]methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide (PubChem CID 146386488) has the molecular formula C28H26F3N5O2 and a molecular weight of 521.54 g/mol. Its IUPAC name is 3-amino-6-(2,6-dimethyl-4-pyridinyl)-N-[[2-fluoro-6-(1-fluoropropoxy)phenyl]methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(2,6-dimethyl-4-pyridinyl)-N-[[2-fluoro-6-(1-fluoropropoxy)phenyl]methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide
PubChem CID146386488
Molecular FormulaC28H26F3N5O2
Molecular Weight521.54 g/mol
Exact Mass521.20
IUPAC Name3-amino-6-(2,6-dimethyl-4-pyridinyl)-N-[[2-fluoro-6-(1-fluoropropoxy)phenyl]methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide
SMILESCCC(F)Oc1cccc(F)c1CNC(=O)c1nc(-c2cc(C)nc(C)c2)c(-c2ccc(F)cc2)nc1N
InChIInChI=1S/C28H26F3N5O2/c1-4-23(31)38-22-7-5-6-21(30)20(22)14-33-28(37)26-27(32)36-24(17-8-10-19(29)11-9-17)25(35-26)18-12-15(2)34-16(3)13-18/h5-13,23H,4,14H2,1-3H3,(H2,32,36)(H,33,37)
InChIKeyKXNXUBCQLKOPCT-UHFFFAOYSA-N
XLogP5.70
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(2,6-dimethyl-4-pyridinyl)-N-[[2-fluoro-6-(1-fluoropropoxy)phenyl]methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-(2,6-dimethyl-4-pyridinyl)-N-[[2-fluoro-6-(1-fluoropropoxy)phenyl]methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide (CID 146386488) is 3-amino-6-(2,6-dimethyl-4-pyridinyl)-N-[[2-fluoro-6-(1-fluoropropoxy)phenyl]methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(2,6-dimethyl-4-pyridinyl)-N-[[2-fluoro-6-(1-fluoropropoxy)phenyl]methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-(2,6-dimethyl-4-pyridinyl)-N-[[2-fluoro-6-(1-fluoropropoxy)phenyl]methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide is CCC(F)Oc1cccc(F)c1CNC(=O)c1nc(-c2cc(C)nc(C)c2)c(-c2ccc(F)cc2)nc1N.
What is the InChIKey of 3-amino-6-(2,6-dimethyl-4-pyridinyl)-N-[[2-fluoro-6-(1-fluoropropoxy)phenyl]methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide?
The InChIKey is KXNXUBCQLKOPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O2/c1-4-23(31)38-22-7-5-6-21(30)20(22)14-33-28(37)26-27(32)36-24(17-8-10-19(29)11-9-17)25(35-26)18-12-15(2)34-16(3)13-18/h5-13,23H,4,14H2,1-3H3,(H2,32,36)(H,33,37).
What are the key properties of 3-amino-6-(2,6-dimethyl-4-pyridinyl)-N-[[2-fluoro-6-(1-fluoropropoxy)phenyl]methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide?
3-amino-6-(2,6-dimethyl-4-pyridinyl)-N-[[2-fluoro-6-(1-fluoropropoxy)phenyl]methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide has a molecular weight of 521.54 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(2,6-dimethyl-4-pyridinyl)-N-[[2-fluoro-6-(1-fluoropropoxy)phenyl]methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 146386488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).